QMMM

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Questions related to QM/MM calculations

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Sticky: NWChem 6.6 available for download Started By : Edoapra	0	2368	Oct 20th 3:12 pm Edoapra

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Thread Title	Replies	Views	Last Action
QM/MM problem nga_put_common:cannot locate region: Started By : Lmyiop	0	1976	Aug 9th 9:56 pm Lmyiop
(Solved) (prepare task for qmmm) nwchem omits a atom Started By : Yjleedaniel	1	1234	Jul 23rd 12:07 am Yjleedaniel
Missing solvent in wtrst 5814 Started By : Lmyiop	1	1419	Jun 7th 11:26 am Marat
Restart QMMM frequency job on QM region? Started By : Cchang	3	1759	May 25th 12:06 pm Marat
"NaN" or "Infinity" result from "free energy calculation" Started By : Yjleedaniel	0	2138	May 8th 9:22 am Yjleedaniel
geometry question Started By : Lemonseed	2	1691	May 8th 6:02 am Yjleedaniel
how well is QM/MM scaled? Started By : Yangyue1209	0	1152	Apr 30th 2:38 pm Yangyue1209
dft maxiter? Started By : Roo464	4	1950	Apr 30th 12:13 pm Niri
qmmm: Failed to create geometry 0 Started By : Dandelion	0	1149	Apr 18th 5:57 pm Dandelion
(Solved) (Optimization task) calculation doesn't proceed at certain state Started By : Yjleedaniel	5	2039	Apr 10th 1:14 am Dandelion
an question about QMMMM NEB Calculation Started By : Dandelion	0	1428	Apr 10th 1:10 am Dandelion
Implicit solvent in QM/MM Started By : Moman	1	1748	Apr 9th 2:45 pm Marat
Linear Dependencies Started By : Roo464	1	1878	Apr 9th 12:41 pm Bert
How to use QM/MM in NWchem to calculate the force field parameters? Started By : Fantastic2012	2	1974	Mar 7th 2:09 am Fantastic2012
How to use bsse in QM/MM? Started By : Guest -	3	1614	Jan 11th 9:42 am Marat
bgj_get_scf_method: error reading rtdb Started By : Cchang	8	2910	Jan 9th 9:41 am Guest -
what is "Bq-nuclear energy", "Bq-electron energy", and "Bq charges" Started By : Lmyiop	1	1908	Dec 9th 11:31 am Marat
QM/MM geometry optimization with QM region in constrained symmetry Started By : Guest -	3	1597	Dec 7th 9:38 am Marat
Bizarre behavior in QMMM optimization Started By : Cjolley	4	1729	Dec 6th 4:51 pm Cjolley
What do MM parameters for the quantum region actually do? Started By : Cjolley	2	1680	Nov 29th 1:09 pm Marat
util_file_name_resolve: filename too small Started By : Guest -	7	2129	Nov 27th 5:56 pm Cjolley
What is "Occ", "E", " r^2","Bnf" and "Vector" ? Started By : Guest -	1	1690	Nov 23rd 10:20 am Guest -
prepare task Started By : Shmakov I. A.	1	1343	Nov 22nd 9:25 pm Marat
the thm file in free energy calcualtions Started By : Guest -	0	1915	Aug 29th 11:58 am Guest -
QM/MM-fep Started By : Guest -	1	1536	Aug 18th 12:51 pm Guest -
AIMD/MM Started By : Guest -	1	1848	Aug 17th 2:53 pm Bylaska

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