| Thread Title |
Replies |
Views |
Last Action |
Linear Dependencies
|
1 |
4016 |
Apr 9th 1:41 pm
Bert |
How to use QM/MM in NWchem to calculate the force field parameters?
|
2 |
3252 |
Mar 7th 3:09 am
Fantastic2012 |
How to use bsse in QM/MM?
|
3 |
2956 |
Jan 11th 10:42 am
Marat |
bgj_get_scf_method: error reading rtdb
|
8 |
4489 |
Jan 9th 10:41 am
Guest - |
what is "Bq-nuclear energy", "Bq-electron energy", and "Bq charges"
|
1 |
3266 |
Dec 9th 12:31 pm
Marat |
QM/MM geometry optimization with QM region in constrained symmetry
|
3 |
2790 |
Dec 7th 10:38 am
Marat |
Bizarre behavior in QMMM optimization
|
4 |
2796 |
Dec 6th 5:51 pm
Cjolley |
What do MM parameters for the quantum region actually do?
|
2 |
2965 |
Nov 29th 2:09 pm
Marat |
util_file_name_resolve: filename too small
|
7 |
3845 |
Nov 27th 6:56 pm
Cjolley |
What is "Occ", "E", " r^2","Bnf" and "Vector" ?
|
1 |
3429 |
Nov 23rd 11:20 am
Guest - |
prepare task
|
1 |
2762 |
Nov 22nd 10:25 pm
Marat |
the thm file in free energy calcualtions
|
0 |
3058 |
Aug 29th 12:58 pm
Guest - |
QM/MM-fep
|
1 |
2821 |
Aug 18th 1:51 pm
Guest - |
AIMD/MM
|
1 |
3256 |
Aug 17th 3:53 pm
Bylaska |
how to calculate the interaction energy between ligand and protein
|
1 |
4288 |
Aug 17th 2:56 pm
Guest - |
force parameter format
|
1 |
2560 |
Aug 17th 2:31 pm
Guest - |