QMMM

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Questions related to QM/MM calculations

Announcement's	Replies	Views	Last Action
Bug in Raman code Started By : Sean	0	1533	Feb 2nd 6:45 pm Sean
NWChem 6.6: bug in geometry optimization Started By : Edoapra	0	1581	Jan 28th 2:50 pm Edoapra
Sticky: NWChem 6.6 available for download Started By : Edoapra	0	5025	Oct 20th 4:12 pm Edoapra

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Thread Title	Replies	Views	Last Action
"0: Deviation too large for solvent ..." in free energy calculation Started By : Dandelion	4	3081	Nov 26th 1:51 am Wjb0920
How to understand the correspondence between practical and theoretical free energy computation? Started By : Wjb0920	2	4611	Nov 20th 7:22 pm Wjb0920
Free Energy Calculation Output Started By : Tpirojsi	1	1234	Nov 15th 1:22 am Wjb0920
Free Energy Calculation Error Started By : Tpirojsi	2	1630	Nov 15th 12:02 am Wjb0920
Periodic boundary conditions (PBC) in QM/M or ONIOM Started By : Morteza	1	2362	Nov 14th 11:36 pm Wjb0920
Reference link broken Started By : Mraden	1	1140	Nov 14th 10:39 am Edoapra
Different free energies for crown example Started By : Wjb0920	0	1228	Nov 13th 4:20 am Wjb0920
geometry optimization output coordinates Started By : Nsa36	4	2513	Oct 23rd 6:06 am Nsa36
using new parameters for Mg2+ Started By : Tpirojsi	4	1680	Oct 18th 12:43 pm Tpirojsi
String Method with QMMM Started By : Tpirojsi	0	1039	Oct 17th 5:44 pm Tpirojsi
Deviation too large for solvent 201 Started By : Yiyu	0	1360	Sep 4th 2:17 am Yiyu
Why NWChem does not offer TIP3P water model? Started By : Wjb0920	2	1665	Aug 15th 10:57 am Norbertokv
Atom Cm changes to C in qmmm simulation Started By : Davinor	0	1224	Jul 24th 4:29 am Davinor
problem with qm/mm geometry optimisation Started By : Jacopo	2	10712	Jul 12th 2:56 am Jacopo
how to restart a NEB Started By : Yangyue1209	1	1573	Jun 27th 12:20 am Yangyue1209
How to define different basis sets for the same kind of atom in QM/MM job? Started By : Varnon	2	1592	Jun 20th 7:48 am Varnon
QMMM NEB job died Started By : Yangyue1209	2	1435	Jun 19th 5:14 pm Yangyue1209
how to set parameters to make the path searched by NEB method converged ? Started By : Dandelion	1	1467	Jun 19th 10:26 am Marat
Mixed solvent Started By : Khanhbinh	1	1416	Jun 19th 10:19 am Marat
Missed Atoms in Fragment file Started By : Varnon	1	1528	Jun 19th 10:07 am Marat
Hessian for excited states Started By : VP	1	1335	Jun 18th 7:15 am Niri
QM/MM Error in NWChem 6.1.1 Started By : David M. Rogers	2	2171	Mar 13th 1:31 pm David M. Rogers
"Deviation too large for solvent" in NEB calculation Started By : Cjolley	4	3604	Mar 6th 2:11 am Wjb0920
explain the modify directive Started By : Wjb0920	1	1123	Feb 21st 10:38 pm Wjb0920
RESP Started By : Spring	1	1688	Feb 13th 9:00 am Tps

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