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
Locked Sticky: NWChem 7.0.0 available for dowload
0 13620 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Deviation too large for solvent
5 3304 Dec 4th 3:13 pm
Tpirojsi
polarizability in polymeric crystal
0 2331 Dec 4th 8:57 am
Tchantaw
"0: Deviation too large for solvent ..." in free energy calculation
4 4289 Nov 26th 1:51 am
Wjb0920
How to understand the correspondence between practical and theoretical free energy computation?
2 5467 Nov 20th 7:22 pm
Wjb0920
Free Energy Calculation Output
1 2530 Nov 15th 1:22 am
Wjb0920
Free Energy Calculation Error
2 2548 Nov 15th 12:02 am
Wjb0920
Periodic boundary conditions (PBC) in QM/M or ONIOM
1 3722 Nov 14th 11:36 pm
Wjb0920
Reference link broken
1 2016 Nov 14th 10:39 am
Edoapra
Different free energies for crown example
0 2101 Nov 13th 4:20 am
Wjb0920
geometry optimization output coordinates
4 4459 Oct 23rd 6:06 am
Nsa36
using new parameters for Mg2+
4 2585 Oct 18th 12:43 pm
Tpirojsi
String Method with QMMM
0 1922 Oct 17th 5:44 pm
Tpirojsi
Deviation too large for solvent 201
0 2176 Sep 4th 2:17 am
Yiyu
PSPW QM/MM Lennard-Jones Ion Parameters
3 2843 Aug 27th 11:00 am
Sblau
Why NWChem does not offer TIP3P water model?
2 2524 Aug 15th 10:57 am
Norbertokv
Atom Cm changes to C in qmmm simulation
0 2017 Jul 24th 4:29 am
Davinor
problem with qm/mm geometry optimisation
2 14090 Jul 12th 2:56 am
Jacopo
how to restart a NEB
1 2570 Jun 27th 12:20 am
Yangyue1209
How to define different basis sets for the same kind of atom in QM/MM job?
2 2371 Jun 20th 7:48 am
Varnon
QMMM NEB job died
2 2248 Jun 19th 5:14 pm
Yangyue1209
how to set parameters to make the path searched by NEB method converged ?
1 2320 Jun 19th 10:26 am
Marat
Mixed solvent
1 2355 Jun 19th 10:19 am
Marat
Missed Atoms in Fragment file
1 2508 Jun 19th 10:07 am
Marat
Hessian for excited states
1 2151 Jun 18th 7:15 am
Niri
QM/MM Error in NWChem 6.1.1
2 3045 Mar 13th 1:31 pm
David M. Rogers

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