QMMM

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Questions related to QM/MM calculations
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Announcement's Replies Views Last Action
Bug in Raman code
Started By : Sean
0 1904 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1970 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5473 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 3174 Nov 26th 1:51 am
Wjb0920
How to understand the correspondence between practical and theoretical free energy computation?
Started By : Wjb0920
2 4719 Nov 20th 7:22 pm
Wjb0920
Free Energy Calculation Output
Started By : Tpirojsi
1 1353 Nov 15th 1:22 am
Wjb0920
Free Energy Calculation Error
Started By : Tpirojsi
2 1698 Nov 15th 12:02 am
Wjb0920
Periodic boundary conditions (PBC) in QM/M or ONIOM
Started By : Morteza
1 2481 Nov 14th 11:36 pm
Wjb0920
Reference link broken
Started By : Mraden
1 1219 Nov 14th 10:39 am
Edoapra
Different free energies for crown example
Started By : Wjb0920
0 1306 Nov 13th 4:20 am
Wjb0920
geometry optimization output coordinates
Started By : Nsa36
4 2694 Oct 23rd 6:06 am
Nsa36
using new parameters for Mg2+
Started By : Tpirojsi
4 1756 Oct 18th 12:43 pm
Tpirojsi
String Method with QMMM
Started By : Tpirojsi
0 1119 Oct 17th 5:44 pm
Tpirojsi
Deviation too large for solvent 201
Started By : Yiyu
0 1423 Sep 4th 2:17 am
Yiyu
PSPW QM/MM Lennard-Jones Ion Parameters
Started By : Sblau
3 1984 Aug 27th 11:00 am
Sblau
Why NWChem does not offer TIP3P water model?
Started By : Wjb0920
2 1738 Aug 15th 10:57 am
Norbertokv
Atom Cm changes to C in qmmm simulation
Started By : Davinor
0 1298 Jul 24th 4:29 am
Davinor
problem with qm/mm geometry optimisation
Started By : Jacopo
2 11923 Jul 12th 2:56 am
Jacopo
how to restart a NEB
Started By : Yangyue1209
1 1683 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 1664 Jun 20th 7:48 am
Varnon
QMMM NEB job died
Started By : Yangyue1209
2 1523 Jun 19th 5:14 pm
Yangyue1209
how to set parameters to make the path searched by NEB method converged ?
Started By : Dandelion
1 1549 Jun 19th 10:26 am
Marat
Mixed solvent
Started By : Khanhbinh
1 1509 Jun 19th 10:19 am
Marat
Missed Atoms in Fragment file
Started By : Varnon
1 1644 Jun 19th 10:07 am
Marat
Hessian for excited states
Started By : VP
1 1412 Jun 18th 7:15 am
Niri
QM/MM Error in NWChem 6.1.1
Started By : David M. Rogers
2 2259 Mar 13th 1:31 pm
David M. Rogers
"Deviation too large for solvent" in NEB calculation
Started By : Cjolley
4 3731 Mar 6th 2:11 am
Wjb0920
explain the modify directive
Started By : Wjb0920
1 1212 Feb 21st 10:38 pm
Wjb0920

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