QMMM

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Thread Title	Replies	Views	Last Action
dft maxiter?	4	4714	Apr 30th 1:13 pm Niri
(Solved) (Optimization task) calculation doesn't proceed at certain state	5	3632	Apr 10th 2:14 am Dandelion
an question about QMMMM NEB Calculation	0	3035	Apr 10th 2:10 am Dandelion
Implicit solvent in QM/MM	1	3065	Apr 9th 3:45 pm Marat
Linear Dependencies	1	4137	Apr 9th 1:41 pm Bert
How to use QM/MM in NWchem to calculate the force field parameters?	2	3328	Mar 7th 3:09 am Fantastic2012
How to use bsse in QM/MM?	3	3038	Jan 11th 10:42 am Marat
bgj_get_scf_method: error reading rtdb	8	4587	Jan 9th 10:41 am Guest -
what is "Bq-nuclear energy", "Bq-electron energy", and "Bq charges"	1	3333	Dec 9th 12:31 pm Marat
QM/MM geometry optimization with QM region in constrained symmetry	3	2871	Dec 7th 10:38 am Marat
Bizarre behavior in QMMM optimization	4	2873	Dec 6th 5:51 pm Cjolley
What do MM parameters for the quantum region actually do?	2	3035	Nov 29th 2:09 pm Marat
util_file_name_resolve: filename too small	7	3940	Nov 27th 6:56 pm Cjolley
What is "Occ", "E", " r^2","Bnf" and "Vector" ?	1	3583	Nov 23rd 11:20 am Guest -
prepare task	1	2862	Nov 22nd 10:25 pm Marat
the thm file in free energy calcualtions	0	3130	Aug 29th 12:58 pm Guest -
QM/MM-fep	1	2900	Aug 18th 1:51 pm Guest -
AIMD/MM	1	3345	Aug 17th 3:53 pm Bylaska
how to calculate the interaction energy between ligand and protein	1	4383	Aug 17th 2:56 pm Guest -
force parameter format	1	2627	Aug 17th 2:31 pm Guest -

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