QMMM

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Edoapra
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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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