| Thread Title |
Replies |
Views |
Last Action |
Deviation too large for solvent
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5 |
3304 |
Dec 4th 3:13 pm
Tpirojsi |
polarizability in polymeric crystal
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0 |
2331 |
Dec 4th 8:57 am
Tchantaw |
"0: Deviation too large for solvent ..." in free energy calculation
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4 |
4289 |
Nov 26th 1:51 am
Wjb0920 |
How to understand the correspondence between practical and theoretical free energy computation?
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2 |
5467 |
Nov 20th 7:22 pm
Wjb0920 |
Free Energy Calculation Output
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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
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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
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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
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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
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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
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1 |
2355 |
Jun 19th 10:19 am
Marat |
Missed Atoms in Fragment file
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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
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2 |
3045 |
Mar 13th 1:31 pm
David M. Rogers |