QMMM

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Questions related to QM/MM calculations
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Started By : Edoapra
0 8091 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
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0 10343 Dec 14th 2:51 pm
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QMMM with solvents other than water
Started By : Alchemist
0 2515 Jan 26th 10:41 pm
Alchemist
Functional group
Started By : Naseem
0 2406 Dec 24th 5:30 am
Naseem
minor bug in QM/MM NEB code
Started By : Jkarp1
0 2582 Dec 1st 12:53 pm
Jkarp1
Task qmmm dft optimization
Started By : Steven yang
0 2871 Nov 18th 5:24 am
Steven yang
xyzi files of free energy calculation
Started By : Saturday
0 2427 Oct 28th 12:58 am
Saturday
Partial Occupancy NWPW Calculation
Started By : Kperkins
0 2225 Oct 18th 11:07 am
Kperkins
problems defining QM region
Started By : Pobmugoj
3 2416 Sep 23rd 12:32 am
Zll
dft energy gradients error in qm/mm dft dynamics
Started By : Zll
1 3030 Sep 14th 6:06 pm
Zll
QMMM output without QM part
Started By : Guillaume
1 2985 Aug 28th 1:26 pm
Guillaume
Restarting an ONIOM optimization and frequency calculation
Started By : Mhiranya
0 2510 Jul 21st 6:02 am
Mhiranya
Running ONIOM
Started By : Mhiranya
2 2717 Jul 10th 8:04 pm
Mhiranya
running QM/MM optimization
Started By : Jkarp1
1 4219 Jul 7th 1:08 pm
Jkarp1
QM region input
Started By : Guillaume
14 4213 Jun 13th 12:32 am
Guillaume
onion with DFT and MCSCF failed
Started By : Spataru
5 3778 May 12th 1:59 pm
Tspataru
TiO2 MD simulation
Started By : Edoapra
5 4701 Apr 23rd 11:36 am
Edoapra
free energy topology file error
Started By : Shipenn
0 2899 Mar 7th 4:03 pm
Shipenn
Input File ONIOM/QMMM
Started By : Norbertokv
4 3792 Mar 1st 6:34 pm
Spataru
PSPW QM/MM: Different types of MM atoms of the same element
Started By : Sblau
2 3581 Mar 1st 5:20 am
Saeed1
Unresolved atom types in fragment ILE_M
Started By : Philip007
0 2581 Feb 17th 3:20 pm
Philip007
Force fields from .sgm file
Started By : VP
2 2986 Feb 1st 3:33 am
VP
enjoyable simulation and time analysis
Started By : Wjb0920
2 2715 Dec 27th 2:37 pm
PhilipaNjau
QMMM input file
Started By : PhilipaNjau
0 2713 Dec 27th 12:45 pm
PhilipaNjau
Double wide sampling in free energy calculation
Started By : Wjb0920
2 2852 Dec 18th 11:37 pm
Wjb0920
Deviation too large for solvent
Started By : Tpirojsi
5 3185 Dec 4th 3:13 pm
Tpirojsi
polarizability in polymeric crystal
Started By : Tchantaw
0 2195 Dec 4th 8:57 am
Tchantaw

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