QMMM

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Questions related to QM/MM calculations
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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 170 Dec 14th 1:51 pm
Edoapra

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Double wide sampling in free energy calculation
Started By : Wjb0920
2 2266 Dec 18th 10:37 pm
Wjb0920
Deviation too large for solvent
Started By : Tpirojsi
5 2467 Dec 4th 2:13 pm
Tpirojsi
polarizability in polymeric crystal
Started By : Tchantaw
0 1523 Dec 4th 7:57 am
Tchantaw
"0: Deviation too large for solvent ..." in free energy calculation
Started By : Dandelion
4 3251 Nov 26th 12:51 am
Wjb0920
How to understand the correspondence between practical and theoretical free energy computation?
Started By : Wjb0920
2 4803 Nov 20th 6:22 pm
Wjb0920
Free Energy Calculation Output
Started By : Tpirojsi
1 1417 Nov 15th 12:22 am
Wjb0920
Free Energy Calculation Error
Started By : Tpirojsi
2 1778 Nov 14th 11:02 pm
Wjb0920
Periodic boundary conditions (PBC) in QM/M or ONIOM
Started By : Morteza
1 2580 Nov 14th 10:36 pm
Wjb0920
Reference link broken
Started By : Mraden
1 1283 Nov 14th 9:39 am
Edoapra
Different free energies for crown example
Started By : Wjb0920
0 1357 Nov 13th 3:20 am
Wjb0920
geometry optimization output coordinates
Started By : Nsa36
4 2863 Oct 23rd 5:06 am
Nsa36
using new parameters for Mg2+
Started By : Tpirojsi
4 1840 Oct 18th 11:43 am
Tpirojsi
String Method with QMMM
Started By : Tpirojsi
0 1184 Oct 17th 4:44 pm
Tpirojsi
Deviation too large for solvent 201
Started By : Yiyu
0 1471 Sep 4th 1:17 am
Yiyu
PSPW QM/MM Lennard-Jones Ion Parameters
Started By : Sblau
3 2042 Aug 27th 10:00 am
Sblau
Why NWChem does not offer TIP3P water model?
Started By : Wjb0920
2 1811 Aug 15th 9:57 am
Norbertokv
Atom Cm changes to C in qmmm simulation
Started By : Davinor
0 1345 Jul 24th 3:29 am
Davinor
problem with qm/mm geometry optimisation
Started By : Jacopo
2 12843 Jul 12th 1:56 am
Jacopo
how to restart a NEB
Started By : Yangyue1209
1 1763 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 1723 Jun 20th 6:48 am
Varnon
QMMM NEB job died
Started By : Yangyue1209
2 1599 Jun 19th 4:14 pm
Yangyue1209
how to set parameters to make the path searched by NEB method converged ?
Started By : Dandelion
1 1626 Jun 19th 9:26 am
Marat
Mixed solvent
Started By : Khanhbinh
1 1569 Jun 19th 9:19 am
Marat
Missed Atoms in Fragment file
Started By : Varnon
1 1720 Jun 19th 9:07 am
Marat
Hessian for excited states
Started By : VP
1 1472 Jun 18th 6:15 am
Niri

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