QMMM

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Questions related to QM/MM calculations
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Announcement's Replies Views Last Action
Third release candidate for NWChem 6.8 available
Started By : Edoapra
7 351 Dec 3rd 3:06 pm
Edoapra
Bug in Raman code
Started By : Sean
0 2051 Feb 2nd 5:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
5 2178 Jan 28th 1:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5665 Oct 20th 3:12 pm
Edoapra

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Thread Title Replies Views Last Action
an question about QMMMM NEB Calculation
Started By : Dandelion
0 1974 Apr 10th 1:10 am
Dandelion
Implicit solvent in QM/MM
Started By : Moman
1 2267 Apr 9th 2:45 pm
Marat
Linear Dependencies
Started By : Roo464
1 2770 Apr 9th 12:41 pm
Bert
How to use QM/MM in NWchem to calculate the force field parameters?
Started By : Fantastic2012
2 2508 Mar 7th 2:09 am
Fantastic2012
How to use bsse in QM/MM?
Started By : Guest -
3 2159 Jan 11th 9:42 am
Marat
bgj_get_scf_method: error reading rtdb
Started By : Cchang
8 3571 Jan 9th 9:41 am
Guest -
what is "Bq-nuclear energy", "Bq-electron energy", and "Bq charges"
Started By : Lmyiop
1 2436 Dec 9th 11:31 am
Marat
QM/MM geometry optimization with QM region in constrained symmetry
Started By : Guest -
3 2086 Dec 7th 9:38 am
Marat
Bizarre behavior in QMMM optimization
Started By : Cjolley
4 2127 Dec 6th 4:51 pm
Cjolley
What do MM parameters for the quantum region actually do?
Started By : Cjolley
2 2222 Nov 29th 1:09 pm
Marat
util_file_name_resolve: filename too small
Started By : Guest -
7 2813 Nov 27th 5:56 pm
Cjolley
What is "Occ", "E", " r^2","Bnf" and "Vector" ?
Started By : Guest -
1 2387 Nov 23rd 10:20 am
Guest -
prepare task
Started By : Shmakov I. A.
1 1847 Nov 22nd 9:25 pm
Marat
the thm file in free energy calcualtions
Started By : Guest -
0 2452 Aug 29th 11:58 am
Guest -
QM/MM-fep
Started By : Guest -
1 2030 Aug 18th 12:51 pm
Guest -
AIMD/MM
Started By : Guest -
1 2466 Aug 17th 2:53 pm
Bylaska
how to calculate the interaction energy between ligand and protein
Started By : Lmyiop
1 3397 Aug 17th 1:56 pm
Guest -
force parameter format
Started By : Guest -
1 1982 Aug 17th 1:31 pm
Guest -

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