QMMM

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Questions related to QM/MM calculations

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Sticky: NWChem 6.6 available for download Started By : Edoapra	0	2368	Oct 20th 3:12 pm Edoapra

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Thread Title	Replies	Views	Last Action
PSPW QM/MM: Different types of MM atoms of the same element Started By : Sblau	2	2128	Mar 1st 4:20 am Saeed1
Unresolved atom types in fragment ILE_M Started By : Philip007	0	1428	Feb 17th 2:20 pm Philip007
Force fields from .sgm file Started By : VP	2	1708	Feb 1st 2:33 am VP
enjoyable simulation and time analysis Started By : Wjb0920	2	1726	Dec 27th 1:37 pm PhilipaNjau
QMMM input file Started By : PhilipaNjau	0	1586	Dec 27th 11:45 am PhilipaNjau
Double wide sampling in free energy calculation Started By : Wjb0920	2	1778	Dec 18th 10:37 pm Wjb0920
Deviation too large for solvent Started By : Tpirojsi	5	1898	Dec 4th 2:13 pm Tpirojsi
polarizability in polymeric crystal Started By : Tchantaw	0	1101	Dec 4th 7:57 am Tchantaw
"0: Deviation too large for solvent ..." in free energy calculation Started By : Dandelion	4	2521	Nov 26th 12:51 am Wjb0920
How to understand the correspondence between practical and theoretical free energy computation? Started By : Wjb0920	2	3852	Nov 20th 6:22 pm Wjb0920
Free Energy Calculation Output Started By : Tpirojsi	1	862	Nov 15th 12:22 am Wjb0920
Free Energy Calculation Error Started By : Tpirojsi	2	1295	Nov 14th 11:02 pm Wjb0920
Periodic boundary conditions (PBC) in QM/M or ONIOM Started By : Morteza	1	1725	Nov 14th 10:36 pm Wjb0920
Reference link broken Started By : Mraden	1	792	Nov 14th 9:39 am Edoapra
Different free energies for crown example Started By : Wjb0920	0	835	Nov 13th 3:20 am Wjb0920
geometry optimization output coordinates Started By : Nsa36	4	1361	Oct 23rd 5:06 am Nsa36
using new parameters for Mg2+ Started By : Tpirojsi	4	1358	Oct 18th 11:43 am Tpirojsi
String Method with QMMM Started By : Tpirojsi	0	685	Oct 17th 4:44 pm Tpirojsi
Deviation too large for solvent 201 Started By : Yiyu	0	971	Sep 4th 1:17 am Yiyu
PSPW QM/MM Lennard-Jones Ion Parameters Started By : Sblau	2	1401	Aug 27th 10:00 am Sblau
Why NWChem does not offer TIP3P water model? Started By : Wjb0920	2	1306	Aug 15th 9:57 am Norbertokv
Atom Cm changes to C in qmmm simulation Started By : Davinor	0	908	Jul 24th 3:29 am Davinor
problem with qm/mm geometry optimisation Started By : Jacopo	2	8734	Jul 12th 1:56 am Jacopo
how to restart a NEB Started By : Yangyue1209	1	1021	Jun 26th 11:20 pm Yangyue1209
How to define different basis sets for the same kind of atom in QM/MM job? Started By : Varnon	2	1193	Jun 20th 6:48 am Varnon
QMMM NEB job died Started By : Yangyue1209	2	1017	Jun 19th 4:14 pm Yangyue1209

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