QMMM

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups	0	1715	Jun 18th 5:01 pm Edoapra
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Thread Title	Replies	Views	Last Action
Double wide sampling in free energy calculation	2	2984	Dec 18th 11:37 pm Wjb0920
Deviation too large for solvent	5	3303	Dec 4th 3:13 pm Tpirojsi
polarizability in polymeric crystal	0	2330	Dec 4th 8:57 am Tchantaw
"0: Deviation too large for solvent ..." in free energy calculation	4	4288	Nov 26th 1:51 am Wjb0920
How to understand the correspondence between practical and theoretical free energy computation?	2	5466	Nov 20th 7:22 pm Wjb0920
Free Energy Calculation Output	1	2529	Nov 15th 1:22 am Wjb0920
Free Energy Calculation Error	2	2547	Nov 15th 12:02 am Wjb0920
Periodic boundary conditions (PBC) in QM/M or ONIOM	1	3721	Nov 14th 11:36 pm Wjb0920
Reference link broken	1	2015	Nov 14th 10:39 am Edoapra
Different free energies for crown example	0	2100	Nov 13th 4:20 am Wjb0920
geometry optimization output coordinates	4	4458	Oct 23rd 6:06 am Nsa36
using new parameters for Mg2+	4	2584	Oct 18th 12:43 pm Tpirojsi
String Method with QMMM	0	1921	Oct 17th 5:44 pm Tpirojsi
Deviation too large for solvent 201	0	2175	Sep 4th 2:17 am Yiyu
PSPW QM/MM Lennard-Jones Ion Parameters	3	2842	Aug 27th 11:00 am Sblau
Why NWChem does not offer TIP3P water model?	2	2523	Aug 15th 10:57 am Norbertokv
Atom Cm changes to C in qmmm simulation	0	2016	Jul 24th 4:29 am Davinor
problem with qm/mm geometry optimisation	2	14089	Jul 12th 2:56 am Jacopo
how to restart a NEB	1	2569	Jun 27th 12:20 am Yangyue1209
How to define different basis sets for the same kind of atom in QM/MM job?	2	2370	Jun 20th 7:48 am Varnon
QMMM NEB job died	2	2247	Jun 19th 5:14 pm Yangyue1209
how to set parameters to make the path searched by NEB method converged ?	1	2319	Jun 19th 10:26 am Marat
Mixed solvent	1	2354	Jun 19th 10:19 am Marat
Missed Atoms in Fragment file	1	2507	Jun 19th 10:07 am Marat
Hessian for excited states	1	2150	Jun 18th 7:15 am Niri
QM/MM Error in NWChem 6.1.1	2	3044	Mar 13th 1:31 pm David M. Rogers

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