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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