QMMM

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Questions related to QM/MM calculations
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Bug in Raman code
Started By : Sean
0 1909 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1974 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5476 Oct 20th 4:12 pm
Edoapra

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Thread Title Replies Views Last Action
Implicit solvent in QM/MM
Started By : Moman
1 2228 Apr 9th 3:45 pm
Marat
Linear Dependencies
Started By : Roo464
1 2689 Apr 9th 1:41 pm
Bert
How to use QM/MM in NWchem to calculate the force field parameters?
Started By : Fantastic2012
2 2472 Mar 7th 3:09 am
Fantastic2012
How to use bsse in QM/MM?
Started By : Guest -
3 2115 Jan 11th 10:42 am
Marat
bgj_get_scf_method: error reading rtdb
Started By : Cchang
8 3523 Jan 9th 10:41 am
Guest -
what is "Bq-nuclear energy", "Bq-electron energy", and "Bq charges"
Started By : Lmyiop
1 2399 Dec 9th 12:31 pm
Marat
QM/MM geometry optimization with QM region in constrained symmetry
Started By : Guest -
3 2053 Dec 7th 10:38 am
Marat
Bizarre behavior in QMMM optimization
Started By : Cjolley
4 2103 Dec 6th 5:51 pm
Cjolley
What do MM parameters for the quantum region actually do?
Started By : Cjolley
2 2176 Nov 29th 2:09 pm
Marat
util_file_name_resolve: filename too small
Started By : Guest -
7 2766 Nov 27th 6:56 pm
Cjolley
What is "Occ", "E", " r^2","Bnf" and "Vector" ?
Started By : Guest -
1 2346 Nov 23rd 11:20 am
Guest -
prepare task
Started By : Shmakov I. A.
1 1803 Nov 22nd 10:25 pm
Marat
the thm file in free energy calcualtions
Started By : Guest -
0 2417 Aug 29th 12:58 pm
Guest -
QM/MM-fep
Started By : Guest -
1 1989 Aug 18th 1:51 pm
Guest -
AIMD/MM
Started By : Guest -
1 2430 Aug 17th 3:53 pm
Bylaska
how to calculate the interaction energy between ligand and protein
Started By : Lmyiop
1 3359 Aug 17th 2:56 pm
Guest -
force parameter format
Started By : Guest -
1 1966 Aug 17th 2:31 pm
Guest -

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