QMMM

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Questions related to QM/MM calculations
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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1095 Dec 14th 2:51 pm
Edoapra

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"NaN" or "Infinity" result from "free energy calculation"
Started By : Yjleedaniel
0 3111 May 8th 10:22 am
Yjleedaniel
geometry question
Started By : Lemonseed
2 2468 May 8th 7:02 am
Yjleedaniel
how well is QM/MM scaled?
Started By : Yangyue1209
0 1798 Apr 30th 3:38 pm
Yangyue1209
dft maxiter?
Started By : Roo464
4 3725 Apr 30th 1:13 pm
Niri
(Solved) (Optimization task) calculation doesn't proceed at certain state
Started By : Yjleedaniel
5 2885 Apr 10th 2:14 am
Dandelion
an question about QMMMM NEB Calculation
Started By : Dandelion
0 2170 Apr 10th 2:10 am
Dandelion
Implicit solvent in QM/MM
Started By : Moman
1 2462 Apr 9th 3:45 pm
Marat
Linear Dependencies
Started By : Roo464
1 3111 Apr 9th 1:41 pm
Bert
How to use QM/MM in NWchem to calculate the force field parameters?
Started By : Fantastic2012
2 2703 Mar 7th 3:09 am
Fantastic2012
How to use bsse in QM/MM?
Started By : Guest -
3 2386 Jan 11th 10:42 am
Marat
bgj_get_scf_method: error reading rtdb
Started By : Cchang
8 3786 Jan 9th 10:41 am
Guest -
what is "Bq-nuclear energy", "Bq-electron energy", and "Bq charges"
Started By : Lmyiop
1 2697 Dec 9th 12:31 pm
Marat
QM/MM geometry optimization with QM region in constrained symmetry
Started By : Guest -
3 2342 Dec 7th 10:38 am
Marat
Bizarre behavior in QMMM optimization
Started By : Cjolley
4 2356 Dec 6th 5:51 pm
Cjolley
What do MM parameters for the quantum region actually do?
Started By : Cjolley
2 2419 Nov 29th 2:09 pm
Marat
util_file_name_resolve: filename too small
Started By : Guest -
7 3123 Nov 27th 6:56 pm
Cjolley
What is "Occ", "E", " r^2","Bnf" and "Vector" ?
Started By : Guest -
1 2583 Nov 23rd 11:20 am
Guest -
prepare task
Started By : Shmakov I. A.
1 2160 Nov 22nd 10:25 pm
Marat
the thm file in free energy calcualtions
Started By : Guest -
0 2588 Aug 29th 12:58 pm
Guest -
QM/MM-fep
Started By : Guest -
1 2236 Aug 18th 1:51 pm
Guest -
AIMD/MM
Started By : Guest -
1 2694 Aug 17th 3:53 pm
Bylaska
how to calculate the interaction energy between ligand and protein
Started By : Lmyiop
1 3700 Aug 17th 2:56 pm
Guest -
force parameter format
Started By : Guest -
1 2097 Aug 17th 2:31 pm
Guest -

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