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 1712 Dec 14th 1:51 pm
Edoapra

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QM/MM problem nga_put_common:cannot locate region:
Started By : Lmyiop
0 2827 Aug 9th 9:56 pm
Lmyiop
(Solved) (prepare task for qmmm) nwchem omits a atom
Started By : Yjleedaniel
1 1950 Jul 23rd 12:07 am
Yjleedaniel
Missing solvent in wtrst 5814
Started By : Lmyiop
1 2288 Jun 7th 11:26 am
Marat
Restart QMMM frequency job on QM region?
Started By : Cchang
3 2481 May 25th 12:06 pm
Marat
"NaN" or "Infinity" result from "free energy calculation"
Started By : Yjleedaniel
0 3223 May 8th 9:22 am
Yjleedaniel
geometry question
Started By : Lemonseed
2 2588 May 8th 6:02 am
Yjleedaniel
how well is QM/MM scaled?
Started By : Yangyue1209
0 1904 Apr 30th 2:38 pm
Yangyue1209
dft maxiter?
Started By : Roo464
4 3907 Apr 30th 12:13 pm
Niri
(Solved) (Optimization task) calculation doesn't proceed at certain state
Started By : Yjleedaniel
5 3019 Apr 10th 1:14 am
Dandelion
an question about QMMMM NEB Calculation
Started By : Dandelion
0 2312 Apr 10th 1:10 am
Dandelion
Implicit solvent in QM/MM
Started By : Moman
1 2578 Apr 9th 2:45 pm
Marat
Linear Dependencies
Started By : Roo464
1 3303 Apr 9th 12:41 pm
Bert
How to use QM/MM in NWchem to calculate the force field parameters?
Started By : Fantastic2012
2 2815 Mar 7th 2:09 am
Fantastic2012
How to use bsse in QM/MM?
Started By : Guest -
3 2507 Jan 11th 9:42 am
Marat
bgj_get_scf_method: error reading rtdb
Started By : Cchang
8 3926 Jan 9th 9:41 am
Guest -
what is "Bq-nuclear energy", "Bq-electron energy", and "Bq charges"
Started By : Lmyiop
1 2812 Dec 9th 11:31 am
Marat
QM/MM geometry optimization with QM region in constrained symmetry
Started By : Guest -
3 2437 Dec 7th 9:38 am
Marat
Bizarre behavior in QMMM optimization
Started By : Cjolley
4 2432 Dec 6th 4:51 pm
Cjolley
What do MM parameters for the quantum region actually do?
Started By : Cjolley
2 2525 Nov 29th 1:09 pm
Marat
util_file_name_resolve: filename too small
Started By : Guest -
7 3246 Nov 27th 5:56 pm
Cjolley
What is "Occ", "E", " r^2","Bnf" and "Vector" ?
Started By : Guest -
1 2698 Nov 23rd 10:20 am
Guest -
prepare task
Started By : Shmakov I. A.
1 2293 Nov 22nd 9:25 pm
Marat
the thm file in free energy calcualtions
Started By : Guest -
0 2679 Aug 29th 11:58 am
Guest -
QM/MM-fep
Started By : Guest -
1 2358 Aug 18th 12:51 pm
Guest -
AIMD/MM
Started By : Guest -
1 2817 Aug 17th 2:53 pm
Bylaska

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