| Thread Title |
Replies |
Views |
Last Action |
"0: Deviation too large for solvent ..." in free energy calculation
|
4 |
4210 |
Nov 26th 1:51 am
Wjb0920 |
How to understand the correspondence between practical and theoretical free energy computation?
|
2 |
5399 |
Nov 20th 7:22 pm
Wjb0920 |
Free Energy Calculation Output
|
1 |
2430 |
Nov 15th 1:22 am
Wjb0920 |
Free Energy Calculation Error
|
2 |
2475 |
Nov 15th 12:02 am
Wjb0920 |
Periodic boundary conditions (PBC) in QM/M or ONIOM
|
1 |
3631 |
Nov 14th 11:36 pm
Wjb0920 |
Reference link broken
|
1 |
1942 |
Nov 14th 10:39 am
Edoapra |
Different free energies for crown example
|
0 |
2028 |
Nov 13th 4:20 am
Wjb0920 |
geometry optimization output coordinates
|
4 |
4349 |
Oct 23rd 6:06 am
Nsa36 |
using new parameters for Mg2+
|
4 |
2523 |
Oct 18th 12:43 pm
Tpirojsi |
String Method with QMMM
|
0 |
1847 |
Oct 17th 5:44 pm
Tpirojsi |
Deviation too large for solvent 201
|
0 |
2118 |
Sep 4th 2:17 am
Yiyu |
PSPW QM/MM Lennard-Jones Ion Parameters
|
3 |
2769 |
Aug 27th 11:00 am
Sblau |
Why NWChem does not offer TIP3P water model?
|
2 |
2447 |
Aug 15th 10:57 am
Norbertokv |
Atom Cm changes to C in qmmm simulation
|
0 |
1950 |
Jul 24th 4:29 am
Davinor |
problem with qm/mm geometry optimisation
|
2 |
13967 |
Jul 12th 2:56 am
Jacopo |
how to restart a NEB
|
1 |
2498 |
Jun 27th 12:20 am
Yangyue1209 |
How to define different basis sets for the same kind of atom in QM/MM job?
|
2 |
2308 |
Jun 20th 7:48 am
Varnon |
QMMM NEB job died
|
2 |
2171 |
Jun 19th 5:14 pm
Yangyue1209 |
how to set parameters to make the path searched by NEB method converged ?
|
1 |
2249 |
Jun 19th 10:26 am
Marat |
Mixed solvent
|
1 |
2285 |
Jun 19th 10:19 am
Marat |
Missed Atoms in Fragment file
|
1 |
2434 |
Jun 19th 10:07 am
Marat |
Hessian for excited states
|
1 |
2089 |
Jun 18th 7:15 am
Niri |
QM/MM Error in NWChem 6.1.1
|
2 |
2971 |
Mar 13th 1:31 pm
David M. Rogers |
"Deviation too large for solvent" in NEB calculation
|
4 |
4763 |
Mar 6th 2:11 am
Wjb0920 |
explain the modify directive
|
1 |
1930 |
Feb 21st 10:38 pm
Wjb0920 |