User contributions
From NWChem
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- 13:36, 29 March 2011 (diff | hist) Charge
- 13:33, 29 March 2011 (diff | hist) Charge
- 15:09, 7 October 2010 (diff | hist) QMMM Appendix (→Conversion from AMBER program parameter files to NWChem format)
- 15:05, 7 October 2010 (diff | hist) QMMM Appendix (→Conversion from AMBER program parameter files to NWChem format)
- 15:02, 7 October 2010 (diff | hist) QMMM Appendix (→Conversion from AMBER program parameter files to NWChem format)
- 15:02, 7 October 2010 (diff | hist) QMMM Appendix (→Conversion from AMBER program parameter files to NWChem format)
- 15:00, 7 October 2010 (diff | hist) QMMM Appendix (→Conversion from AMBER program parameter files to NWChem format)
- 14:59, 7 October 2010 (diff | hist) QMMM Appendix (→Conversion from AMBER program parameter files to NWChem format)
- 14:58, 7 October 2010 (diff | hist) QMMM Appendix (→Conversion from AMBER program parameter files to NWChem format)
- 14:58, 7 October 2010 (diff | hist) QMMM Appendix (→Conversion from AMBER program parameter files to NWChem format)
- 14:58, 7 October 2010 (diff | hist) QMMM Appendix
- 14:57, 7 October 2010 (diff | hist) QMMM Appendix
- 14:56, 7 October 2010 (diff | hist) N File:Nwchem-parameter-file.png
- 14:51, 7 October 2010 (diff | hist) QMMM
- 14:51, 7 October 2010 (diff | hist) N QMMM Appendix (Created page with '==Conversion from AMBER program parameter files to NWChem format==')
- 14:50, 7 October 2010 (diff | hist) QMMM
- 15:02, 20 September 2010 (diff | hist) Science (→ECCE Graphical User Interface Provides End-to-End MD Support)
- 15:02, 20 September 2010 (diff | hist) Science (→Ecce Graphical User Interface Provides End-to-End MD Support)
- 13:55, 18 September 2010 (diff | hist) Benchmarks (→Parallel performance of Ab initio Molecular Dynamics using plane waves)
- 13:54, 18 September 2010 (diff | hist) Benchmarks (→Parallel performance of Ab initio Molecular Dynamics using plane waves)
- 13:53, 18 September 2010 (diff | hist) Benchmarks (→Parallel performance of Ab initio Molecular Dynamics using plane waves)
- 13:53, 18 September 2010 (diff | hist) Benchmarks (→Parallel performance of Ab initio Molecular Dynamics using plane waves)
- 13:52, 18 September 2010 (diff | hist) Benchmarks (→Parallel performance of Ab initio Molecular Dynamics using plane waves)
- 17:47, 17 September 2010 (diff | hist) Download (→Source Code)
- 17:47, 17 September 2010 (diff | hist) Download (→Source Code)
- 17:47, 17 September 2010 (diff | hist) Download (→Source Code)
- 17:45, 17 September 2010 (diff | hist) N File:Nwchem-6.0.tar.gz
- 17:42, 17 September 2010 (diff | hist) MediaWiki:Sidebar
- 17:42, 17 September 2010 (diff | hist) MediaWiki:Sidebar
- 17:42, 17 September 2010 (diff | hist) MediaWiki:Sidebar
- 17:41, 17 September 2010 (diff | hist) MediaWiki:Sidebar
- 17:41, 17 September 2010 (diff | hist) MediaWiki:Sidebar
- 17:40, 17 September 2010 (diff | hist) MediaWiki:Sidebar
- 17:40, 17 September 2010 (diff | hist) MediaWiki:Sidebar
- 17:40, 17 September 2010 (diff | hist) MediaWiki:Sidebar
- 16:51, 17 September 2010 (diff | hist) Download (→Binaries)
- 16:51, 17 September 2010 (diff | hist) Download (→Binaries)
- 17:13, 14 September 2010 (diff | hist) NWChem:Current events (→NWChem released as open-source)
- 12:06, 14 September 2010 (diff | hist) Benchmarks (→Hybrid density functional calculation on the C240 Buckyball)
- 12:05, 14 September 2010 (diff | hist) Main Page (→NWChem: Delivering High-Performance Computational Chemistry to Science)
- 11:27, 14 September 2010 (diff | hist) Benchmarks (→Timings of CCSD/EOMCCSD for the oligoporphyrin dimer)
- 11:26, 14 September 2010 (diff | hist) Benchmarks (→Parallel performance of the CR-EOMCCSD(T) method (triples part))
- 11:26, 14 September 2010 (diff | hist) Benchmarks (→Parallel performance of the CR-EOMCCSD(T) method (triples part))
- 11:25, 14 September 2010 (diff | hist) Benchmarks (→Parallel performance of the CR-EOMCCSD(T) method (triples part))
- 11:25, 14 September 2010 (diff | hist) Benchmarks (→Timings of CCSD/EOMCCSD for the oligoporphyrin dimer)
- 11:24, 14 September 2010 (diff | hist) Benchmarks (→Parallel performance of the CR-EOMCCSD(T) method (triples part))
- 11:23, 14 September 2010 (diff | hist) Developer (→Active Developers)
- 11:23, 14 September 2010 (diff | hist) Developer (→NWChem Core Developer Team)
- 11:22, 14 September 2010 (diff | hist) Developer
- 11:08, 14 September 2010 (diff | hist) Download (→Development Tree)
- 11:08, 14 September 2010 (diff | hist) Download (→NWChem 6.0 Release)
- 11:08, 14 September 2010 (diff | hist) Benchmarks
- 11:04, 14 September 2010 (diff | hist) Developer (→Developer Access Policy (Become a Developer))
- 11:04, 14 September 2010 (diff | hist) Developer (→Developer Access Policy (Become a Developer))
- 18:08, 13 September 2010 (diff | hist) Developer (→Developer Access Policy (Become a Developer))
- 17:24, 13 September 2010 (diff | hist) NWChem:Current events (→NWChem released as open-source)
- 17:14, 13 September 2010 (diff | hist) Benchmarks (→Parallel performance of the CR-EOMCCSD(T) method (triples part))
- 16:46, 13 September 2010 (diff | hist) NWChem:Current events (→NWChem released as open-source)
- 13:55, 13 September 2010 (diff | hist) Main Page (→NWChem: Delivering High-Performance Computational Chemistry to Science)
- 13:55, 13 September 2010 (diff | hist) Main Page (→NWChem: Delivering High-Performance Computational Chemistry to Science)
- 13:54, 13 September 2010 (diff | hist) N File:NWChem meeting report 2007.pdf (top)
- 13:54, 13 September 2010 (diff | hist) Main Page (→NWChem: Delivering High-Performance Computational Chemistry to Science)
- 13:47, 13 September 2010 (diff | hist) Science (→Science with NWChem)
- 13:47, 13 September 2010 (diff | hist) N File:Nwchem actinides.pdf (top)
- 13:33, 13 September 2010 (diff | hist) Science (→Science with NWChem)
- 13:33, 13 September 2010 (diff | hist) Science (→Science with NWChem)
- 13:25, 13 September 2010 (diff | hist) NWChem:Current events (→NWChem released as open-source)
- 13:24, 13 September 2010 (diff | hist) Download (→Binaries)
- 13:24, 13 September 2010 (diff | hist) Download (→Source Code)
- 13:23, 13 September 2010 (diff | hist) Benchmarks (→Hybrid density functional calculation on the C240 Buckyball)
- 13:23, 13 September 2010 (diff | hist) Benchmarks
- 13:23, 13 September 2010 (diff | hist) Benchmarks (→Hybrid density functional calculation on the C240 Buckyball)
- 13:22, 13 September 2010 (diff | hist) Benchmarks (→Hybrid density functional calculation on the C240 Buckyball)
- 16:20, 10 September 2010 (diff | hist) Benchmarks (→Parallel performance of Ab initio Molecular Dynamics using plane waves)
- 16:20, 10 September 2010 (diff | hist) Benchmarks (→Parallel performance of Ab initio Molecular Dynamics using plane waves)
- 16:20, 10 September 2010 (diff | hist) Benchmarks (→Parallel performance of Ab initio Molecular Dynamics using plane waves)
- 16:19, 10 September 2010 (diff | hist) Benchmarks (→Parallel performance of Ab initio Molecular Dynamics using plane waves)
- 16:18, 10 September 2010 (diff | hist) Benchmarks (→Parallel performance of Ab initio Molecular Dynamics using plane waves)
- 16:17, 10 September 2010 (diff | hist) Benchmarks (→Parallel performance of Ab initio Molecular Dynamics using plane waves)
- 16:17, 10 September 2010 (diff | hist) Benchmarks (→Parallel performance of Ab initio Molecular Dynamics using plane waves)
- 16:16, 10 September 2010 (diff | hist) Benchmarks (→Parallel performance of Ab initio Molecular Dynamics using plane waves)
- 16:16, 10 September 2010 (diff | hist) Benchmarks (→Parallel performance of Ab initio Molecular Dynamics using plane waves)
- 16:16, 10 September 2010 (diff | hist) Benchmarks (→Parallel performance of Ab initio Molecular Dynamics using plane waves)
- 16:15, 10 September 2010 (diff | hist) Benchmarks
- 16:13, 10 September 2010 (diff | hist) Benchmarks (→Parallel performance of AIMD (NWPW module))
- 16:13, 10 September 2010 (diff | hist) Benchmarks (→Parallel performance of AIMD (NWPW module))
- 16:12, 10 September 2010 (diff | hist) Science (→Scalable Plane Wave Has Exact Exchange)
- 16:12, 10 September 2010 (diff | hist) Science (→Scalable Plane Wave Has Exact Exchange)
- 15:37, 10 September 2010 (diff | hist) Science (→Extensive QM/MM Capabilities Are Seamlessly Integrated)
- 15:37, 10 September 2010 (diff | hist) Science (→Ground State DFT Calculations)
- 15:03, 10 September 2010 (diff | hist) Developer (→Active Developers)
- 15:03, 10 September 2010 (diff | hist) Developer
- 15:02, 10 September 2010 (diff | hist) Developer
- 15:01, 10 September 2010 (diff | hist) Benchmarks
- 15:00, 10 September 2010 (diff | hist) Benchmarks
- 14:31, 10 September 2010 (diff | hist) Benchmarks (→Hybrid density functional calculation on the C240 Buckyball)
- 14:31, 10 September 2010 (diff | hist) Benchmarks (→Parallel performance of the CR-EOMCCSD(T) method (triples part))
- 14:31, 10 September 2010 (diff | hist) Benchmarks (→Parallel performance of the CR-EOMCCSD(T) method (triples part))
- 14:30, 10 September 2010 (diff | hist) Benchmarks
- 14:29, 10 September 2010 (diff | hist) Benchmarks
- 14:29, 10 September 2010 (diff | hist) Benchmarks (→Parallel performance of the CR-EOMCCSD(T) method (triples part))
- 14:29, 10 September 2010 (diff | hist) Benchmarks (→Parallel performance of the CR-EOMCCSD(T) method (triples part))
- 14:29, 10 September 2010 (diff | hist) Benchmarks (→Timings of CCSD/EOMCCSD for the oligoporphyrin dimer)
- 14:28, 10 September 2010 (diff | hist) Benchmarks (→Timings of CCSD/EOMCCSD for the oligoporphyrin dimer)
- 14:28, 10 September 2010 (diff | hist) Benchmarks (→Hybrid density functional calculation on the C240 Buckyball)
- 14:27, 10 September 2010 (diff | hist) Benchmarks (→Hybrid density functional calculation on the C240 Buckyball)
- 14:24, 10 September 2010 (diff | hist) Benchmarks (→Hybrid density functional calculation on the C240 Buckyball)
- 14:24, 10 September 2010 (diff | hist) Benchmarks (→Hybrid density functional calculation on the C240 Buckyball)
- 14:24, 10 September 2010 (diff | hist) Benchmarks (→Hybrid density functional calculation on the C240 Buckyball)
- 14:22, 10 September 2010 (diff | hist) Benchmarks (→Parallel performance of the CR-EOMCCSD(T) method (triples part))
- 14:22, 10 September 2010 (diff | hist) Benchmarks (→Parallel performance of the CR-EOMCCSD(T) method (triples part))
- 14:21, 10 September 2010 (diff | hist) Benchmarks (→Small benchmarks for machine performance evaluation)
- 13:37, 10 September 2010 (diff | hist) NWChem:Current events (→NWChem Schedules Tutorials and Hands-On Training)
- 13:23, 10 September 2010 (diff | hist) Developer (→Contributors and Inactive Developers)
- 13:23, 10 September 2010 (diff | hist) Developer (→Contributors and Inactive Developers)
- 13:20, 10 September 2010 (diff | hist) Developer (→Contributors and Inactive Developers)
- 13:20, 10 September 2010 (diff | hist) Developer (→Active Developers)
- 13:19, 10 September 2010 (diff | hist) Developer (→Active Developers)
- 13:13, 10 September 2010 (diff | hist) Developer (→Active Developers)
- 13:13, 10 September 2010 (diff | hist) Developer (→NWChem Core Developer Team)
- 13:12, 10 September 2010 (diff | hist) Developer (→NWChem Core Developer Team)
- 13:12, 10 September 2010 (diff | hist) Developer (→Active Developers)
- 13:07, 10 September 2010 (diff | hist) Developer (→NWChem Core Developer Team)
- 13:07, 10 September 2010 (diff | hist) Developer (→NWChem Core Developer Team)
- 13:01, 10 September 2010 (diff | hist) Benchmarks (→Parallel performance of the CR-EOMCCSD(T) method (triples part))
- 13:01, 10 September 2010 (diff | hist) Benchmarks
- 13:01, 10 September 2010 (diff | hist) Benchmarks
- 13:01, 10 September 2010 (diff | hist) Benchmarks
- 13:00, 10 September 2010 (diff | hist) Benchmarks (→Current developments for high accuracy methods: GPGPU implementation and alternative task schedulers)
- 13:00, 10 September 2010 (diff | hist) Benchmarks (→Development codes: Performance of the GPGPU implementation of the Reg-CCSD(T) method)
- 12:54, 10 September 2010 (diff | hist) Benchmarks (→Development codes: Performance of the GPGPU implementation of the Reg-CCSD(T) method)
- 12:51, 10 September 2010 (diff | hist) Benchmarks (→Timings of the CCSD/EOMCCSD runs for the oligoporphyrin dimer)
- 12:50, 10 September 2010 (diff | hist) Benchmarks (→Timings of the CCSD/EOMCCSD runs for the oligoporphyrin dimer)
- 12:49, 10 September 2010 (diff | hist) Benchmarks (→Parallel performance of the CR-EOMCCSD(T) method (triples part))
- 12:43, 10 September 2010 (diff | hist) Main Page (→NWChem: Delivering High-Performance Computational Chemistry to Science)
- 12:42, 10 September 2010 (diff | hist) Science (→Extensive QM/MM Capabilities Are Seamlessly Integrated)
- 12:42, 10 September 2010 (diff | hist) Science (→High Accuracy Is Achievable for Molecular Properties and Excited States)
- 12:41, 10 September 2010 (diff | hist) Science (→High Accuracy Is Achievable for Molecular Properties and Excited States)
- 12:36, 10 September 2010 (diff | hist) Science (→High Accuracy Is Achievable for Molecular Properties and Excited States)
- 12:36, 10 September 2010 (diff | hist) Science (→Scalable Plane Wave Has Exact Exchange)
- 12:35, 10 September 2010 (diff | hist) Science (→Molecular Dynamics of Complex Biomolecular Systems)
- 12:35, 10 September 2010 (diff | hist) Science (→Ecce Graphical User Interface Provides End-to-End MD Support)
- 12:34, 10 September 2010 (diff | hist) Science (→Molecular Dynamics of Complex Biomolecular Systems)
- 12:34, 10 September 2010 (diff | hist) Science (→Molecular Dynamics of Complex Biomolecular Systems)
- 12:34, 10 September 2010 (diff | hist) Science
- 12:29, 10 September 2010 (diff | hist) Science (→Molecular Dynamics of Complex Biomolecular Systems)
- 11:50, 10 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 11:49, 10 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 11:44, 10 September 2010 (diff | hist) Main Page (→NWChem: Delivering High-Performance Computational Chemistry to Science)
- 11:17, 10 September 2010 (diff | hist) N File:Molecules.gif (top)
- 17:54, 7 September 2010 (diff | hist) Main Page (→NWChem: Delivering High-Performance Computational Chemistry to Science)
- 17:53, 7 September 2010 (diff | hist) N File:Bylaska-Figure2.JPG (top)
- 14:36, 3 September 2010 (diff | hist) Science (→Ecce Graphical User Interface Provides End-to-End MD Support)
- 14:35, 3 September 2010 (diff | hist) Science (→Ecce Graphical User Interface Provides End-to-End MD Support)
- 12:15, 3 September 2010 (diff | hist) Developer
- 12:15, 3 September 2010 (diff | hist) Developer (→Active Developers)
- 12:14, 3 September 2010 (diff | hist) Developer (→Active Developers)
- 12:14, 3 September 2010 (diff | hist) Developer (→NWChem Core Developer Team)
- 12:14, 3 September 2010 (diff | hist) Developer
- 12:12, 3 September 2010 (diff | hist) Download (→NWChem 6.0 Release)
- 12:12, 3 September 2010 (diff | hist) NWChem:Current events (→PCCP Perspective Published)
- 12:12, 3 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 12:11, 3 September 2010 (diff | hist) Main Page (→NWChem: Delivering High-Performance Computational Chemistry to Science)
- 12:07, 3 September 2010 (diff | hist) NWChem:Current events
- 12:04, 3 September 2010 (diff | hist) NWChem:Current events (→NWChem tutorial at NCSA)
- 12:04, 3 September 2010 (diff | hist) NWChem:Current events (→NWChem tutorial at NCSA)
- 12:03, 3 September 2010 (diff | hist) Main Page (→Citation)
- 12:03, 3 September 2010 (diff | hist) Main Page (→Citation)
- 12:03, 3 September 2010 (diff | hist) Download (→NWChem 6.0 Release)
- 12:02, 3 September 2010 (diff | hist) Download (→NWChem 6.0 Release)
- 12:02, 3 September 2010 (diff | hist) Download (→NWChem 6.0 Release)
- 12:02, 3 September 2010 (diff | hist) Main Page (→Citation)
- 12:00, 3 September 2010 (diff | hist) NWChem:Current events (→NWChem developers lead contributors to PCCP review article)
- 11:57, 3 September 2010 (diff | hist) NWChem:Current events (→NWChem developers lead contributors to PCCP review article)
- 11:56, 3 September 2010 (diff | hist) NWChem:Current events (→NWChem developers lead contributors to PCCP review article)
- 11:27, 3 September 2010 (diff | hist) NWChem:Current events (→NWChem developers lead contributors to PCCP review article)
- 11:26, 3 September 2010 (diff | hist) N File:Pccp0120026 ifc 148.jpg (top)
- 11:24, 3 September 2010 (diff | hist) Science (→Scalable Plane Wave Has Exact Exchange)
- 11:23, 3 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 11:20, 3 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 11:18, 3 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 11:18, 3 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 11:18, 3 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 10:00, 3 September 2010 (diff | hist) Science (→Extensive QM/MM Capabilities Are Seamlessly Integrated)
- 09:56, 3 September 2010 (diff | hist) Science (→Extensive QM/MM Capabilities Are Seamlessly Integrated)
- 09:53, 3 September 2010 (diff | hist) NWChem:Current events
- 09:26, 3 September 2010 (diff | hist) MediaWiki:Sidebar
- 09:26, 3 September 2010 (diff | hist) MediaWiki:Sidebar
- 09:25, 3 September 2010 (diff | hist) MediaWiki:Sidebar
- 09:24, 3 September 2010 (diff | hist) MediaWiki:Sidebar
- 09:24, 3 September 2010 (diff | hist) MediaWiki:Sidebar
- 09:21, 3 September 2010 (diff | hist) NWChem:Community Portal (Blanked the page) (top)
- 13:01, 1 September 2010 (diff | hist) Main Page (→NWChem: Delivering High-Performance Computational Chemistry to Science)
- 13:00, 1 September 2010 (diff | hist) Main Page (→NWChem: Delivering High-Performance Computational Chemistry to Science)
- 12:08, 1 September 2010 (diff | hist) NWChem:Current events (→NWChem released as open-source)
- 12:06, 1 September 2010 (diff | hist) NWChem:Current events (→NWChem released as open-source under the Educational Community License 2.0)
- 12:06, 1 September 2010 (diff | hist) Main Page (→NWChem: Delivering High-Performance Computational Chemistry to Science)
- 12:05, 1 September 2010 (diff | hist) NWChem:Current events (→September 30, 2010: NWChem released as open-source under the Educational Community License 2.0)
- 11:59, 1 September 2010 (diff | hist) Download
- 11:57, 1 September 2010 (diff | hist) Developer (→NWChem Core Developer Team)
- 11:56, 1 September 2010 (diff | hist) Developer (→NWChem Core Developer Team)
- 11:54, 1 September 2010 (diff | hist) Developer (→NWChem Core Developer Team)
- 11:52, 1 September 2010 (diff | hist) Developer (→NWChem Core Developer Team)
- 10:57, 1 September 2010 (diff | hist) Main Page (→NWChem: Delivering High-Performance Computational Chemistry to Science)
- 10:55, 1 September 2010 (diff | hist) Science (→Extensive QM/MM Capabilities Are Seamlessly Integrated)
- 10:54, 1 September 2010 (diff | hist) Science (→Extensive QM/MM Capabilities Are Seamlessly Integrated)
- 10:52, 1 September 2010 (diff | hist) Science (→Extensive QM/MM Capabilities Are Seamlessly Integrated)
- 10:52, 1 September 2010 (diff | hist) Science (→Science with NWChem)
- 10:51, 1 September 2010 (diff | hist) N File:Large.png (top)
- 10:51, 1 September 2010 (diff | hist) N File:Active-site.png (top)
- 10:00, 1 September 2010 (diff | hist) Science
- 09:59, 1 September 2010 (diff | hist) Science
- 09:57, 1 September 2010 (diff | hist) Science (→Ecce Graphical User Interface Provides End-to-End MD Support)
- 09:56, 1 September 2010 (diff | hist) Science (→Molecular Dynamics Allows Protons to Hop)
- 09:56, 1 September 2010 (diff | hist) Science (→Molecular Dynamics Allows Protons to Hop)
- 09:55, 1 September 2010 (diff | hist) Science (→Molecular Dynamics Allows Protons to Hop)
- 09:55, 1 September 2010 (diff | hist) Science (→Molecular Dynamics Allows Protons to Hop)
- 09:54, 1 September 2010 (diff | hist) Science (→High Accuracy Is Achievable for Molecular Properties and Excited States)
- 09:54, 1 September 2010 (diff | hist) Science (→Scalable Plane Wave Has Exact Exchange)
- 09:54, 1 September 2010 (diff | hist) Science (→Scalable Plane Wave Has Exact Exchange)
- 09:53, 1 September 2010 (diff | hist) Science (→Scalable Plane Wave Has Exact Exchange)
- 09:52, 1 September 2010 (diff | hist) N File:Bylaska figure1b.JPG (top)
- 09:46, 1 September 2010 (diff | hist) N File:Snap.gif (top)
- 09:45, 1 September 2010 (diff | hist) N File:Molecular Dynamics.gif (top)
- 09:45, 1 September 2010 (diff | hist) N File:Membrane.gif (top)
- 09:45, 1 September 2010 (diff | hist) N File:Inside Cover.png (top)
- 09:44, 1 September 2010 (diff | hist) N File:Ifc.png (top)
- 09:44, 1 September 2010 (diff | hist) N File:High Accuracy.png (top)
- 09:43, 1 September 2010 (diff | hist) N File:Ecce.jpg (top)
- 09:35, 1 September 2010 (diff | hist) Science (→High Accuracy Is Achievable for Molecular Properties and Excited States)
- 09:35, 1 September 2010 (diff | hist) Science (→High Accuracy Is Achievable for Molecular Properties and Excited States)
- 09:23, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 09:22, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 09:19, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 09:16, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 09:15, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 09:15, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 09:12, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 09:11, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 09:10, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 09:09, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 09:09, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 09:08, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 09:07, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 09:06, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 09:05, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 09:02, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 09:02, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 09:01, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 09:00, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 09:00, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 08:59, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 08:57, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 08:57, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 08:52, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 08:45, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 08:43, 1 September 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 08:36, 1 September 2010 (diff | hist) N File:Spiro.PNG (top)
- 08:34, 1 September 2010 (diff | hist) N File:Tio2 doped.png (top)
- 08:34, 1 September 2010 (diff | hist) N File:Tce picture new.png (top)
- 08:33, 1 September 2010 (diff | hist) N File:P2ta ver1.png (top)
- 08:33, 1 September 2010 (diff | hist) N File:All trans beta carotene final dft ccpvtz.png (top)
- 08:32, 1 September 2010 (diff | hist) N File:C60.png (top)
- 18:10, 31 August 2010 (diff | hist) NWChem:Current events (→September 30, 2010: NWChem released as open-source under the Educational Community License 2.0)
- 18:08, 31 August 2010 (diff | hist) NWChem:Current events (→September 30, 2010: NWChem released as open-source under the ECl 2.0 license)
- 18:07, 31 August 2010 (diff | hist) NWChem:Current events (→September 32, 2010: NWChem released as open-source under the ECl 2.0 license)
- 18:07, 31 August 2010 (diff | hist) NWChem:Current events
- 18:06, 31 August 2010 (diff | hist) Main Page (→NWChem: Delivering High-Performance Computational Chemistry to Science)
- 18:06, 31 August 2010 (diff | hist) Main Page (→NWChem: Delivering High-Performance Computational Chemistry to Science)
- 18:05, 31 August 2010 (diff | hist) Main Page (→NWChem: Delivering High-Performance Computational Chemistry to Science)
- 18:05, 31 August 2010 (diff | hist) Main Page (→NWChem: Delivering High-Performance Computational Chemistry to Science)
- 18:02, 31 August 2010 (diff | hist) Main Page
- 17:59, 31 August 2010 (diff | hist) Developer (→Developer Access Policy)
- 17:59, 31 August 2010 (diff | hist) Developer (→Active Developers)
- 17:58, 31 August 2010 (diff | hist) Developer (→NWChem Core Developer Team)
- 17:58, 31 August 2010 (diff | hist) Developer
- 17:57, 31 August 2010 (diff | hist) Developer
- 17:56, 31 August 2010 (diff | hist) Developer
- 17:56, 31 August 2010 (diff | hist) Developer
- 17:51, 31 August 2010 (diff | hist) Developer (→Contributors and Inactive Developers)
- 17:46, 31 August 2010 (diff | hist) Developer (→Contributors and Inactive Developers)
- 17:43, 31 August 2010 (diff | hist) Developer (→Inactive Developers and Contributors)
- 17:37, 31 August 2010 (diff | hist) Developer (→Inactive Developers and Contributors)
- 17:31, 31 August 2010 (diff | hist) Developer (→Inactive Developers and Contributors)
- 17:28, 31 August 2010 (diff | hist) Developer
- 17:24, 31 August 2010 (diff | hist) Developer (→Active Developers)
- 17:23, 31 August 2010 (diff | hist) Developer (→Developers and Contributors)
- 17:23, 31 August 2010 (diff | hist) Developer (→NWChem Core Developer Team)
- 17:18, 31 August 2010 (diff | hist) Developer
- 17:09, 31 August 2010 (diff | hist) Developer
- 17:08, 31 August 2010 (diff | hist) Developer
- 17:07, 31 August 2010 (diff | hist) Developer
- 17:05, 31 August 2010 (diff | hist) Developer
- 17:05, 31 August 2010 (diff | hist) Developer
- 17:00, 31 August 2010 (diff | hist) Download (→Development Tree)
- 16:59, 31 August 2010 (diff | hist) Developer
- 16:56, 31 August 2010 (diff | hist) Download (→NWChem 6.0 Release)
- 16:56, 31 August 2010 (diff | hist) Download (→Development Tree)
- 16:55, 31 August 2010 (diff | hist) Download (→Development Tree)
- 16:55, 31 August 2010 (diff | hist) Download (→Binaries)
- 16:54, 31 August 2010 (diff | hist) Download
- 16:01, 31 August 2010 (diff | hist) User:WikiSysop (Blanked the page) (top)
- 13:47, 31 August 2010 (diff | hist) Developer
- 13:47, 31 August 2010 (diff | hist) Download
- 13:47, 31 August 2010 (diff | hist) Benchmarks
- 13:46, 31 August 2010 (diff | hist) Science
- 13:46, 31 August 2010 (diff | hist) Main Page
- 13:35, 31 August 2010 (diff | hist) Science
- 13:34, 31 August 2010 (diff | hist) Science
- 13:34, 31 August 2010 (diff | hist) Main Page
- 13:34, 31 August 2010 (diff | hist) Main Page
- 13:31, 31 August 2010 (diff | hist) Main Page
- 13:31, 31 August 2010 (diff | hist) Main Page
- 13:18, 31 August 2010 (diff | hist) Overview
- 13:16, 31 August 2010 (diff | hist) N Functionality (moved Functionality to Capabilities) (top)
- 13:16, 31 August 2010 (diff | hist) m Capabilities (moved Functionality to Capabilities)
- 13:15, 31 August 2010 (diff | hist) Capabilities
- 13:14, 31 August 2010 (diff | hist) Capabilities
- 13:11, 31 August 2010 (diff | hist) Release-60:NWChem Documentation
- 13:11, 31 August 2010 (diff | hist) NWChem Documentation
- 13:10, 31 August 2010 (diff | hist) Developer
- 13:10, 31 August 2010 (diff | hist) Developer
- 13:09, 31 August 2010 (diff | hist) Release-60:NWChem Documentation (→Front Matter)
- 13:09, 31 August 2010 (diff | hist) NWChem Documentation (→Front Matter)
- 13:09, 31 August 2010 (diff | hist) Release-60:NWChem Documentation (→Front Matter)
- 13:09, 31 August 2010 (diff | hist) NWChem Documentation (→Front Matter)
- 13:09, 31 August 2010 (diff | hist) Developer
- 13:08, 31 August 2010 (diff | hist) Main Page (→Citation)
- 13:08, 31 August 2010 (diff | hist) Main Page
- 13:05, 31 August 2010 (diff | hist) Science
- 13:04, 31 August 2010 (diff | hist) Science (→High Accuracy Is Scalable to Large Problem Sizes)
- 13:03, 31 August 2010 (diff | hist) Science
- 13:02, 31 August 2010 (diff | hist) Main Page
- 13:00, 31 August 2010 (diff | hist) MediaWiki:Sidebar
- 13:00, 31 August 2010 (diff | hist) MediaWiki:Sidebar
- 12:59, 31 August 2010 (diff | hist) Download
- 12:58, 31 August 2010 (diff | hist) N Science (Created page with 'Science examples.')
- 12:58, 31 August 2010 (diff | hist) MediaWiki:Sidebar
- 12:57, 31 August 2010 (diff | hist) MediaWiki:Sidebar
- 12:56, 31 August 2010 (diff | hist) Benchmarks
- 12:56, 31 August 2010 (diff | hist) N Benchmarks (Created page with 'Add for each benchmark we have: 1. Short description 2. Input deck 3. Graph')
- 12:55, 31 August 2010 (diff | hist) MediaWiki:Sidebar
- 12:54, 31 August 2010 (diff | hist) Main Page
- 12:52, 31 August 2010 (diff | hist) Main Page
- 12:52, 31 August 2010 (diff | hist) N Developer (Created page with 'Policy document')
- 12:51, 31 August 2010 (diff | hist) N Download (Created page with 'How do users download the software.')
- 12:48, 31 August 2010 (diff | hist) MediaWiki:Sidebar
- 12:47, 31 August 2010 (diff | hist) MediaWiki:Sidebar
- 12:21, 31 August 2010 (diff | hist) NWChem:Community Portal
- 12:08, 31 August 2010 (diff | hist) NWChem:Community Portal
- 12:01, 31 August 2010 (diff | hist) NWChem:Community Portal
- 11:45, 31 August 2010 (diff | hist) MediaWiki:Sidebar
- 11:45, 31 August 2010 (diff | hist) MediaWiki:Sidebar
- 11:45, 31 August 2010 (diff | hist) MediaWiki:Sidebar
- 11:44, 31 August 2010 (diff | hist) MediaWiki:Sidebar
- 11:39, 31 August 2010 (diff | hist) Geometry examples (→D_{6h} benzene)
- 11:38, 31 August 2010 (diff | hist) Sample (→MP2 optimization and CCSD(T) on nitrogen)
- 11:37, 31 August 2010 (diff | hist) ONIOM (→Link atoms)
- 11:35, 31 August 2010 (diff | hist) COSMO Solvation Model
- 11:33, 31 August 2010 (diff | hist) Interface (→PATH section)
- 11:33, 31 August 2010 (diff | hist) Interface (→General input strings)
- 11:31, 31 August 2010 (diff | hist) Properties (→Nbofile)
- 11:28, 31 August 2010 (diff | hist) MD (→Ensemble selection)
- 11:26, 31 August 2010 (diff | hist) MD (→Multi-configuration thermodynamic integration)
- 11:26, 31 August 2010 (diff | hist) MD (→Multi-configuration thermodynamic integration)
- 11:25, 31 August 2010 (diff | hist) MD (→Creating topology files)
- 11:25, 31 August 2010 (diff | hist) MD (→Files)
- 11:24, 31 August 2010 (diff | hist) Quantum Mechanical Methods
- 11:23, 31 August 2010 (diff | hist) SELCI (→Selection thresholds)
- 11:22, 31 August 2010 (diff | hist) Multiconfiguration SCF (→PRINT and NOPRINT)
- 11:22, 31 August 2010 (diff | hist) Multiconfiguration SCF (→VECTORS -- Input/output of MO vectors)
- 11:21, 31 August 2010 (diff | hist) Multiconfiguration SCF (→MCSCF)
- 11:18, 31 August 2010 (diff | hist) MP2 (→One-electron properties and natural orbitals)
- 11:16, 31 August 2010 (diff | hist) Excited-State Calculations (→Performance of CIS, TDHF, and TDDFT methods)
- 11:14, 31 August 2010 (diff | hist) Excited-State Calculations (→Overview)
- 11:12, 31 August 2010 (diff | hist) Density Functional Theory for Molecules (→Spin-Orbit Density Functional Theory (SODFT))
- 11:11, 31 August 2010 (diff | hist) Density Functional Theory for Molecules (→DISP -- Empirical Long-range Contribution (vdW))
- 11:11, 31 August 2010 (diff | hist) Density Functional Theory for Molecules (→DISP -- Empirical Long-range Contribution (vdW))
- 11:10, 31 August 2010 (diff | hist) Density Functional Theory for Molecules (→DISP -- Empirical Long-range Contribution (vdW))
- 11:09, 31 August 2010 (diff | hist) Density Functional Theory for Molecules (→DISP -- Empirical Long-range Contribution (vdW))
- 11:07, 31 August 2010 (diff | hist) Density Functional Theory for Molecules (→CONVERGENCE -- SCF Convergence Control)
- 11:04, 31 August 2010 (diff | hist) Density Functional Theory for Molecules (→XC and DECOMP -- Exchange-Correlation Potentials)
- 10:59, 31 August 2010 (diff | hist) Density Functional Theory for Molecules (→Specification of Basis Sets for the DFT Module)
- 10:59, 31 August 2010 (diff | hist) Density Functional Theory for Molecules (→Specification of Basis Sets for the DFT Module)
- 10:58, 31 August 2010 (diff | hist) Density Functional Theory for Molecules (→Density Functional Theory)
- 10:04, 31 August 2010 (diff | hist) Hartree-Fock Theory for Molecules (→SCF Convergence Control Options)
- 10:03, 31 August 2010 (diff | hist) Hartree-Fock Theory for Molecules (→VECTORS -- input/output of MO vectors)
- 10:03, 31 August 2010 (diff | hist) Hartree-Fock Theory for Molecules (→VECTORS -- input/output of MO vectors)
- 10:02, 31 August 2010 (diff | hist) Hartree-Fock Theory for Molecules (→Wavefunction type)
- 10:00, 31 August 2010 (diff | hist) ECP (→Scalar ECPs)
- 09:59, 31 August 2010 (diff | hist) Basis (→Basis set library)
- 09:59, 31 August 2010 (diff | hist) Basis (→Basis sets)
- 09:58, 31 August 2010 (diff | hist) Basis (→Basis sets)
- 09:52, 31 August 2010 (diff | hist) Geometry (→Applying constraints in geometry optimizations)
- 09:52, 31 August 2010 (diff | hist) Geometry (→Applying constraints in geometry optimizations)
- 09:51, 31 August 2010 (diff | hist) Geometry (→ZCOORD -- Forcing internal coordinates)
- 09:50, 31 August 2010 (diff | hist) Geometry (→Cartesian coordinate input)
- 09:48, 31 August 2010 (diff | hist) Geometry (→Keywords on the GEOMETRY directive)
- 09:46, 31 August 2010 (diff | hist) Charge (→CHARGE)
- 09:45, 31 August 2010 (diff | hist) Running (→Sequential execution)
- 09:42, 31 August 2010 (diff | hist) Nwarch (→Database Structure)
- 09:42, 31 August 2010 (diff | hist) Nwarch (→NWChem Architecture)
- 09:39, 31 August 2010 (diff | hist) Top-level (→TASK)
- 09:32, 31 August 2010 (diff | hist) Top-level (→TASK)
- 09:31, 31 August 2010 (diff | hist) Top-level (→SET)
- 09:24, 31 August 2010 (diff | hist) Nwarch (→Database Structure)
- 09:23, 31 August 2010 (diff | hist) Top-level (→PRINT / NOPRINT)
- 09:22, 31 August 2010 (diff | hist) Top-level (→TITLE)
- 09:18, 31 August 2010 (diff | hist) Top-level (→Top-level Directives)
- 09:17, 31 August 2010 (diff | hist) Top-level
- 09:16, 31 August 2010 (diff | hist) N Charge (Created page with '=CHARGE= This is an optional top-level directive that allows the user to specify the total charge of the system. The form of the directive is as follows: CHARGE <real charge d…')
- 09:15, 31 August 2010 (diff | hist) System Description
- 09:14, 31 August 2010 (diff | hist) Top-level (→SET)
- 09:13, 31 August 2010 (diff | hist) Top-level (→PRINT / NOPRINT)
- 09:13, 31 August 2010 (diff | hist) Top-level (→ECHO)
- 09:13, 31 August 2010 (diff | hist) Top-level (→MEMORY)
- 09:12, 31 August 2010 (diff | hist) Geometry (→SYMMETRY -- Symmetry Group Input)
- 09:07, 31 August 2010 (diff | hist) Top-level (→SCRATCH_DIR / PERMANENT_DIR)
- 09:07, 31 August 2010 (diff | hist) Top-level (→SCRATCH_DIR / PERMANENT_DIR)
- 09:06, 31 August 2010 (diff | hist) Top-level (→START / RESTART)
- 09:05, 31 August 2010 (diff | hist) Running
- 09:03, 31 August 2010 (diff | hist) Overview
- 16:17, 27 August 2010 (diff | hist) QMMM Solvent Dynamics Example
- 16:17, 27 August 2010 (diff | hist) QMMM Solvent Dynamics Example
- 16:17, 27 August 2010 (diff | hist) N QMMM Solvent Dynamics Example (Created page with 'Example input file for QM/MM classical solvent dynamics. QM region is fixed and represented by EXP point charges. Prior to dynamics the wavefunction is generated by running total…')
- 16:11, 27 August 2010 (diff | hist) QMMM Dynamics
- 11:35, 27 August 2010 (diff | hist) QMMM Dynamics
- 11:30, 27 August 2010 (diff | hist) QMMM Dynamics
- 11:30, 27 August 2010 (diff | hist) QMMM Dynamics
- 11:30, 27 August 2010 (diff | hist) QMMM Dynamics
- 10:35, 27 August 2010 (diff | hist) QMMM Dynamics
- 15:42, 25 August 2010 (diff | hist) N QMMM Dynamics (Created page with 'Dynamical simulations within QM/MM framework can be initiated using task qmmm <qmtheory> dynamics')
- 15:30, 25 August 2010 (diff | hist) QMMM
- 15:27, 25 August 2010 (diff | hist) Qmmm NEB Calculations
- 15:26, 25 August 2010 (diff | hist) Template:QMMM Optimization Links
- 15:08, 25 August 2010 (diff | hist) Qmmm NEB Calculations
- 14:57, 25 August 2010 (diff | hist) Qmmm NEB Calculations
- 13:54, 25 August 2010 (diff | hist) Qmmm NEB Calculations
- 12:40, 25 August 2010 (diff | hist) Qmmm NEB Calculations
- 12:40, 25 August 2010 (diff | hist) Qmmm NEB Calculations
- 12:21, 25 August 2010 (diff | hist) Qmmm NEB Calculations
- 12:21, 25 August 2010 (diff | hist) Qmmm NEB Calculations
- 23:34, 24 August 2010 (diff | hist) N Qmmm NEB Calculations (Created page with 'Experimental implementation of Nudged Elastic Band (NEB) method is available for reaction pathway calculations with QM/MM. This')
- 23:30, 24 August 2010 (diff | hist) QMMM
- 23:29, 24 August 2010 (diff | hist) QMMM
- 23:26, 24 August 2010 (diff | hist) QMMM
- 23:24, 24 August 2010 (diff | hist) Qmmm freq
- 23:24, 24 August 2010 (diff | hist) Qmmm optimization
- 23:01, 24 August 2010 (diff | hist) QMMM
- 23:01, 24 August 2010 (diff | hist) QMMM
- 23:00, 24 August 2010 (diff | hist) N Template:QMMM Optimization Links (Created page with 'Potential Energy Surface Analysis: <small> Optimization and Transition States | Hessians and Frequency | </small> ----')
- 22:55, 24 August 2010 (diff | hist) QMMM
- 22:55, 24 August 2010 (diff | hist) QMMM
- 22:51, 24 August 2010 (diff | hist) QMMM Free Energy
- 22:48, 24 August 2010 (diff | hist) QMMM Free Energy
- 16:38, 24 August 2010 (diff | hist) QMMM Parameters
- 16:38, 24 August 2010 (diff | hist) QMMM Parameters
- 16:38, 24 August 2010 (diff | hist) QMMM Parameters
- 16:36, 24 August 2010 (diff | hist) QMMM FEP Example
- 16:34, 24 August 2010 (diff | hist) QMMM FEP Example
- 16:34, 24 August 2010 (diff | hist) QMMM FEP Example
- 16:32, 24 August 2010 (diff | hist) QMMM FEP Example
- 16:32, 24 August 2010 (diff | hist) QMMM FEP Example
- 16:30, 24 August 2010 (diff | hist) N File:Clfoh neb.rst (top)
- 16:30, 24 August 2010 (diff | hist) N File:Clfoh.top (top)
- 16:29, 24 August 2010 (diff | hist) N File:Clfoh neb-e.xyzi (top)
- 16:27, 24 August 2010 (diff | hist) N File:Clfoh neb-s.xyzi (top)
- 16:26, 24 August 2010 (diff | hist) QMMM FEP Example
- 16:24, 24 August 2010 (diff | hist) QMMM Free Energy
- 16:23, 24 August 2010 (diff | hist) QMMM Free Energy
- 16:22, 24 August 2010 (diff | hist) QMMM FEP Example
- 16:21, 24 August 2010 (diff | hist) N QMMM FEP Example (Created page with ' memory total 2000 Mb start clfoh permanent_dir ./perm scratch_dir /scratch md system clfoh_neb cutoff 1.5 qmmm 1.5 noshake solute isotherm end …')
- 16:21, 24 August 2010 (diff | hist) QMMM Free Energy
- 16:13, 24 August 2010 (diff | hist) QMMM Free Energy
- 16:10, 24 August 2010 (diff | hist) QMMM Free Energy
- 16:08, 24 August 2010 (diff | hist) QMMM Free Energy
- 15:44, 24 August 2010 (diff | hist) QMMM Free Energy
- 15:39, 24 August 2010 (diff | hist) QMMM Free Energy
- 15:37, 24 August 2010 (diff | hist) Qmmm density
- 15:37, 24 August 2010 (diff | hist) Qmmm density
- 15:34, 24 August 2010 (diff | hist) QMMM Free Energy
- 15:30, 24 August 2010 (diff | hist) Qmmm nsamples
- 15:29, 24 August 2010 (diff | hist) N Qmmm nsamples (Created page with ' ncycles < [number] default 1 > This directive is required for free energy calculations and defines number of samples for averaging during single cycle.')
- 15:24, 24 August 2010 (diff | hist) Qmmm ncycles
- 15:23, 24 August 2010 (diff | hist) QMMM Free Energy
- 13:31, 24 August 2010 (diff | hist) QMMM Free Energy
- 13:27, 24 August 2010 (diff | hist) Qmmm region
- 13:26, 24 August 2010 (diff | hist) QMMM Free Energy (→Solvation contribution)
- 12:33, 24 August 2010 (diff | hist) QMMM Free Energy (→Solvation contribution)
- 12:32, 24 August 2010 (diff | hist) QMMM Free Energy (→Solvation contribution)
- 12:30, 24 August 2010 (diff | hist) QMMM Free Energy
- 12:29, 24 August 2010 (diff | hist) QMMM Free Energy
- 11:34, 24 August 2010 (diff | hist) QMMM Free Energy
- 11:33, 24 August 2010 (diff | hist) N QMMM Free Energy (moved QMMM Free Energy to QMMM Free Energy Old)
- 11:33, 24 August 2010 (diff | hist) m QMMM Free Energy Old (moved QMMM Free Energy to QMMM Free Energy Old) (top)
- 15:31, 17 August 2010 (diff | hist) Qmmm Setup
- 15:30, 17 August 2010 (diff | hist) Qmmm Setup
- 15:27, 17 August 2010 (diff | hist) QMMM Restart and Topology Files
- 15:27, 17 August 2010 (diff | hist) QMMM Restart and Topology Files
- 15:27, 17 August 2010 (diff | hist) N Qmmm preparation (moved Qmmm preparation to QMMM Restart and Topology Files: QMMM Restart and Topology Files) (top)
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