QMMM
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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
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9996
Jun 7th 4:53 pm
Edoapra
Locked Sticky:
NWChem 7.0.0 available for dowload
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Dec 14th 2:51 pm
Edoapra
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"0: Deviation too large for solvent ..." in free energy calculation
4
4210
Nov 26th 1:51 am
Wjb0920
How to understand the correspondence between practical and theoretical free energy computation?
2
5399
Nov 20th 7:22 pm
Wjb0920
Free Energy Calculation Output
1
2430
Nov 15th 1:22 am
Wjb0920
Free Energy Calculation Error
2
2475
Nov 15th 12:02 am
Wjb0920
Periodic boundary conditions (PBC) in QM/M or ONIOM
1
3631
Nov 14th 11:36 pm
Wjb0920
Reference link broken
1
1942
Nov 14th 10:39 am
Edoapra
Different free energies for crown example
0
2028
Nov 13th 4:20 am
Wjb0920
geometry optimization output coordinates
4
4349
Oct 23rd 6:06 am
Nsa36
using new parameters for Mg2+
4
2523
Oct 18th 12:43 pm
Tpirojsi
String Method with QMMM
0
1847
Oct 17th 5:44 pm
Tpirojsi
Deviation too large for solvent 201
0
2118
Sep 4th 2:17 am
Yiyu
PSPW QM/MM Lennard-Jones Ion Parameters
3
2769
Aug 27th 11:00 am
Sblau
Why NWChem does not offer TIP3P water model?
2
2447
Aug 15th 10:57 am
Norbertokv
Atom Cm changes to C in qmmm simulation
0
1950
Jul 24th 4:29 am
Davinor
problem with qm/mm geometry optimisation
2
13967
Jul 12th 2:56 am
Jacopo
how to restart a NEB
1
2498
Jun 27th 12:20 am
Yangyue1209
How to define different basis sets for the same kind of atom in QM/MM job?
2
2308
Jun 20th 7:48 am
Varnon
QMMM NEB job died
2
2171
Jun 19th 5:14 pm
Yangyue1209
how to set parameters to make the path searched by NEB method converged ?
1
2249
Jun 19th 10:26 am
Marat
Mixed solvent
1
2285
Jun 19th 10:19 am
Marat
Missed Atoms in Fragment file
1
2434
Jun 19th 10:07 am
Marat
Hessian for excited states
1
2089
Jun 18th 7:15 am
Niri
QM/MM Error in NWChem 6.1.1
2
2971
Mar 13th 1:31 pm
David M. Rogers
"Deviation too large for solvent" in NEB calculation
4
4763
Mar 6th 2:11 am
Wjb0920
explain the modify directive
1
1930
Feb 21st 10:38 pm
Wjb0920
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