QMMM

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Questions related to QM/MM calculations

Announcement's	Replies	Views	Last Action
NWChem 6.5 has been released Started By : Karol	0	8822	Sep 15th 11:02 am Karol
Locked Sticky: Anonymous posting on the NWChem forum has been disabled. Please create an account before posting. Started By : Bert	0	10954	Feb 2nd 7:13 pm Bert

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Thread Title	Replies	Views	Last Action
dft maxiter? Started By : Roo464	4	1808	Apr 30th 1:13 pm Niri
qmmm: Failed to create geometry 0 Started By : Dandelion	0	1035	Apr 18th 6:57 pm Dandelion
(Solved) (Optimization task) calculation doesn't proceed at certain state Started By : Yjleedaniel	5	1883	Apr 10th 2:14 am Dandelion
an question about QMMMM NEB Calculation Started By : Dandelion	0	1293	Apr 10th 2:10 am Dandelion
Implicit solvent in QM/MM Started By : Moman	1	1651	Apr 9th 3:45 pm Marat
Linear Dependencies Started By : Roo464	1	1738	Apr 9th 1:41 pm Bert
How to use QM/MM in NWchem to calculate the force field parameters? Started By : Fantastic2012	2	1875	Mar 7th 3:09 am Fantastic2012
How to use bsse in QM/MM? Started By : Guest -	3	1543	Jan 11th 10:42 am Marat
bgj_get_scf_method: error reading rtdb Started By : Cchang	8	2802	Jan 9th 10:41 am Guest -
what is "Bq-nuclear energy", "Bq-electron energy", and "Bq charges" Started By : Lmyiop	1	1825	Dec 9th 12:31 pm Marat
QM/MM geometry optimization with QM region in constrained symmetry Started By : Guest -	3	1512	Dec 7th 10:38 am Marat
Bizarre behavior in QMMM optimization Started By : Cjolley	4	1657	Dec 6th 5:51 pm Cjolley
What do MM parameters for the quantum region actually do? Started By : Cjolley	2	1582	Nov 29th 2:09 pm Marat
util_file_name_resolve: filename too small Started By : Guest -	7	1980	Nov 27th 6:56 pm Cjolley
What is "Occ", "E", " r^2","Bnf" and "Vector" ? Started By : Guest -	1	1560	Nov 23rd 11:20 am Guest -
prepare task Started By : Shmakov I. A.	1	1263	Nov 22nd 10:25 pm Marat
the thm file in free energy calcualtions Started By : Guest -	0	1822	Aug 29th 12:58 pm Guest -
QM/MM-fep Started By : Guest -	1	1434	Aug 18th 1:51 pm Guest -
AIMD/MM Started By : Guest -	1	1747	Aug 17th 3:53 pm Bylaska
how to calculate the interaction energy between ligand and protein Started By : Lmyiop	1	2405	Aug 17th 2:56 pm Guest -
force parameter format Started By : Guest -	1	1575	Aug 17th 2:31 pm Guest -

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