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
0 521 Dec 14th 2:51 pm
Edoapra

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QMMM input file
Started By : PhilipaNjau
0 2202 Dec 27th 12:45 pm
PhilipaNjau
Double wide sampling in free energy calculation
Started By : Wjb0920
2 2343 Dec 18th 11:37 pm
Wjb0920
Deviation too large for solvent
Started By : Tpirojsi
5 2550 Dec 4th 3:13 pm
Tpirojsi
polarizability in polymeric crystal
Started By : Tchantaw
0 1698 Dec 4th 8:57 am
Tchantaw
"0: Deviation too large for solvent ..." in free energy calculation
Started By : Dandelion
4 3396 Nov 26th 1:51 am
Wjb0920
How to understand the correspondence between practical and theoretical free energy computation?
Started By : Wjb0920
2 4877 Nov 20th 7:22 pm
Wjb0920
Free Energy Calculation Output
Started By : Tpirojsi
1 1586 Nov 15th 1:22 am
Wjb0920
Free Energy Calculation Error
Started By : Tpirojsi
2 1885 Nov 15th 12:02 am
Wjb0920
Periodic boundary conditions (PBC) in QM/M or ONIOM
Started By : Morteza
1 2690 Nov 14th 11:36 pm
Wjb0920
Reference link broken
Started By : Mraden
1 1341 Nov 14th 10:39 am
Edoapra
Different free energies for crown example
Started By : Wjb0920
0 1454 Nov 13th 4:20 am
Wjb0920
geometry optimization output coordinates
Started By : Nsa36
4 3017 Oct 23rd 6:06 am
Nsa36
using new parameters for Mg2+
Started By : Tpirojsi
4 1982 Oct 18th 12:43 pm
Tpirojsi
String Method with QMMM
Started By : Tpirojsi
0 1313 Oct 17th 5:44 pm
Tpirojsi
Deviation too large for solvent 201
Started By : Yiyu
0 1577 Sep 4th 2:17 am
Yiyu
PSPW QM/MM Lennard-Jones Ion Parameters
Started By : Sblau
3 2181 Aug 27th 11:00 am
Sblau
Why NWChem does not offer TIP3P water model?
Started By : Wjb0920
2 1876 Aug 15th 10:57 am
Norbertokv
Atom Cm changes to C in qmmm simulation
Started By : Davinor
0 1422 Jul 24th 4:29 am
Davinor
problem with qm/mm geometry optimisation
Started By : Jacopo
2 13200 Jul 12th 2:56 am
Jacopo
how to restart a NEB
Started By : Yangyue1209
1 1887 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 1790 Jun 20th 7:48 am
Varnon
QMMM NEB job died
Started By : Yangyue1209
2 1661 Jun 19th 5:14 pm
Yangyue1209
how to set parameters to make the path searched by NEB method converged ?
Started By : Dandelion
1 1708 Jun 19th 10:26 am
Marat
Mixed solvent
Started By : Khanhbinh
1 1682 Jun 19th 10:19 am
Marat
Missed Atoms in Fragment file
Started By : Varnon
1 1866 Jun 19th 10:07 am
Marat

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