QMMM

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Thread Title	Replies	Views	Last Action
The excitation energy on EOM-CCSD QM/MM calculation?	3	4403	Nov 13th 5:15 am Wjb0920
Draw the QM region molecular orbital map after QM/MM optimization	0	2306	Nov 8th 6:56 am Lmyiop
Print MM optimized region?	1	2313	Oct 26th 7:06 am Wjb0920
dft_inpana: non-integral # of electrons ? 0	1	2083	Oct 17th 11:20 am Marat
Can I fix an atom in QM region during QMMM simulation?	1	2282	Sep 20th 3:16 pm Huub
ga_get2eri: cannot allocate buf	1	3465	Sep 14th 11:40 am Edoapra
how to prepare QM/MM calculations from scratch	6	6183	Aug 27th 2:16 am Hassan
QM/MM problem nga_put_common:cannot locate region:	0	3264	Aug 9th 10:56 pm Lmyiop
(Solved) (prepare task for qmmm) nwchem omits a atom	1	2430	Jul 23rd 1:07 am Yjleedaniel
Missing solvent in wtrst 5814	1	2806	Jun 7th 12:26 pm Marat
"NaN" or "Infinity" result from "free energy calculation"	0	3719	May 8th 10:22 am Yjleedaniel
geometry question	2	3130	May 8th 7:02 am Yjleedaniel
how well is QM/MM scaled?	0	2354	Apr 30th 3:38 pm Yangyue1209
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

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