QMMM

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Questions related to QM/MM calculations

Announcement's	Replies	Views	Last Action
NWChem 6.5 has been released Started By : Karol	0	8763	Sep 15th 11:02 am Karol
Locked Sticky: Anonymous posting on the NWChem forum has been disabled. Please create an account before posting. Started By : Bert	0	10915	Feb 2nd 7:13 pm Bert

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Thread Title	Replies	Views	Last Action
Double wide sampling in free energy calculation Started By : Wjb0920	2	1706	Dec 18th 11:37 pm Wjb0920
Deviation too large for solvent Started By : Tpirojsi	5	1779	Dec 4th 3:13 pm Tpirojsi
polarizability in polymeric crystal Started By : Tchantaw	0	977	Dec 4th 8:57 am Tchantaw
"0: Deviation too large for solvent ..." in free energy calculation Started By : Dandelion	4	2406	Nov 26th 1:51 am Wjb0920
How to understand the correspondence between practical and theoretical free energy computation? Started By : Wjb0920	2	3119	Nov 20th 7:22 pm Wjb0920
Free Energy Calculation Output Started By : Tpirojsi	1	747	Nov 15th 1:22 am Wjb0920
Free Energy Calculation Error Started By : Tpirojsi	2	1212	Nov 15th 12:02 am Wjb0920
Periodic boundary conditions (PBC) in QM/M or ONIOM Started By : Morteza	1	1611	Nov 14th 11:36 pm Wjb0920
Reference link broken Started By : Mraden	1	681	Nov 14th 10:39 am Edoapra
Different free energies for crown example Started By : Wjb0920	0	745	Nov 13th 4:20 am Wjb0920
geometry optimization output coordinates Started By : Nsa36	4	1176	Oct 23rd 6:06 am Nsa36
using new parameters for Mg2+ Started By : Tpirojsi	4	1261	Oct 18th 12:43 pm Tpirojsi
String Method with QMMM Started By : Tpirojsi	0	630	Oct 17th 5:44 pm Tpirojsi
Deviation too large for solvent 201 Started By : Yiyu	0	861	Sep 4th 2:17 am Yiyu
PSPW QM/MM Lennard-Jones Ion Parameters Started By : Sblau	2	1262	Aug 27th 11:00 am Sblau
Why NWChem does not offer TIP3P water model? Started By : Wjb0920	2	1227	Aug 15th 10:57 am Norbertokv
Atom Cm changes to C in qmmm simulation Started By : Davinor	0	831	Jul 24th 4:29 am Davinor
problem with qm/mm geometry optimisation Started By : Jacopo	2	8355	Jul 12th 2:56 am Jacopo
how to restart a NEB Started By : Yangyue1209	1	898	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	1089	Jun 20th 7:48 am Varnon
QMMM NEB job died Started By : Yangyue1209	2	926	Jun 19th 5:14 pm Yangyue1209
how to set parameters to make the path searched by NEB method converged ? Started By : Dandelion	1	931	Jun 19th 10:26 am Marat
Mixed solvent Started By : Khanhbinh	1	1008	Jun 19th 10:19 am Marat
Missed Atoms in Fragment file Started By : Varnon	1	1124	Jun 19th 10:07 am Marat
Hessian for excited states Started By : VP	1	914	Jun 18th 7:15 am Niri

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