QMMM

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Questions related to QM/MM calculations
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Started By : Edoapra
0 3158 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
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Different free energies for crown example
Started By : Wjb0920
0 1831 Nov 13th 4:20 am
Wjb0920
geometry optimization output coordinates
Started By : Nsa36
4 3966 Oct 23rd 6:06 am
Nsa36
using new parameters for Mg2+
Started By : Tpirojsi
4 2348 Oct 18th 12:43 pm
Tpirojsi
String Method with QMMM
Started By : Tpirojsi
0 1669 Oct 17th 5:44 pm
Tpirojsi
Deviation too large for solvent 201
Started By : Yiyu
0 1932 Sep 4th 2:17 am
Yiyu
PSPW QM/MM Lennard-Jones Ion Parameters
Started By : Sblau
3 2572 Aug 27th 11:00 am
Sblau
Why NWChem does not offer TIP3P water model?
Started By : Wjb0920
2 2263 Aug 15th 10:57 am
Norbertokv
Atom Cm changes to C in qmmm simulation
Started By : Davinor
0 1770 Jul 24th 4:29 am
Davinor
problem with qm/mm geometry optimisation
Started By : Jacopo
2 13709 Jul 12th 2:56 am
Jacopo
how to restart a NEB
Started By : Yangyue1209
1 2304 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 2114 Jun 20th 7:48 am
Varnon
QMMM NEB job died
Started By : Yangyue1209
2 1973 Jun 19th 5:14 pm
Yangyue1209
how to set parameters to make the path searched by NEB method converged ?
Started By : Dandelion
1 2091 Jun 19th 10:26 am
Marat
Mixed solvent
Started By : Khanhbinh
1 2101 Jun 19th 10:19 am
Marat
Missed Atoms in Fragment file
Started By : Varnon
1 2223 Jun 19th 10:07 am
Marat
Hessian for excited states
Started By : VP
1 1909 Jun 18th 7:15 am
Niri
QM/MM Error in NWChem 6.1.1
Started By : David M. Rogers
2 2762 Mar 13th 1:31 pm
David M. Rogers
"Deviation too large for solvent" in NEB calculation
Started By : Cjolley
4 4439 Mar 6th 2:11 am
Wjb0920
explain the modify directive
Started By : Wjb0920
1 1743 Feb 21st 10:38 pm
Wjb0920
RESP
Started By : Spring
1 2364 Feb 13th 9:00 am
Tps
atom selection problem
Started By : Yangyue1209
1 2425 Feb 13th 8:49 am
Tps
.mat file generated from preparing
Started By : Dandelion
2 1873 Dec 24th 6:55 pm
Dandelion
QM/MM calculation with a charge qm region
Started By : Ggcb
2 2692 Dec 24th 6:15 am
Wjb0920
Example of QM/MM solvation free energy calculation input file fails
Started By : Lixin
1 2428 Dec 24th 6:11 am
Wjb0920
Error in 'task prepare'
Started By : Yangyue1209
1 2392 Dec 4th 2:14 pm
Tps

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