QMMM
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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
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Jun 7th 4:53 pm
Edoapra
Locked Sticky:
NWChem 7.0.0 available for dowload
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Dec 14th 2:51 pm
Edoapra
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Linear Dependencies
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4014
Apr 9th 1:41 pm
Bert
How to use QM/MM in NWchem to calculate the force field parameters?
2
3250
Mar 7th 3:09 am
Fantastic2012
How to use bsse in QM/MM?
3
2954
Jan 11th 10:42 am
Marat
bgj_get_scf_method: error reading rtdb
8
4485
Jan 9th 10:41 am
Guest -
what is "Bq-nuclear energy", "Bq-electron energy", and "Bq charges"
1
3264
Dec 9th 12:31 pm
Marat
QM/MM geometry optimization with QM region in constrained symmetry
3
2788
Dec 7th 10:38 am
Marat
Bizarre behavior in QMMM optimization
4
2794
Dec 6th 5:51 pm
Cjolley
What do MM parameters for the quantum region actually do?
2
2963
Nov 29th 2:09 pm
Marat
util_file_name_resolve: filename too small
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3843
Nov 27th 6:56 pm
Cjolley
What is "Occ", "E", " r^2","Bnf" and "Vector" ?
1
3427
Nov 23rd 11:20 am
Guest -
prepare task
1
2760
Nov 22nd 10:25 pm
Marat
the thm file in free energy calcualtions
0
3056
Aug 29th 12:58 pm
Guest -
QM/MM-fep
1
2819
Aug 18th 1:51 pm
Guest -
AIMD/MM
1
3254
Aug 17th 3:53 pm
Bylaska
how to calculate the interaction energy between ligand and protein
1
4286
Aug 17th 2:56 pm
Guest -
force parameter format
1
2558
Aug 17th 2:31 pm
Guest -
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