QMMM


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 0 9997 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12336 Dec 14th 2:51 pm
Edoapra

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explain the modify directive
 1 1930 Feb 21st 10:38 pm
Wjb0920
RESP
 1 2587 Feb 13th 9:00 am
Tps
atom selection problem
 1 2608 Feb 13th 8:49 am
Tps
.mat file generated from preparing
 2 1960 Dec 24th 6:55 pm
Dandelion
QM/MM calculation with a charge qm region
 2 2887 Dec 24th 6:15 am
Wjb0920
Example of QM/MM solvation free energy calculation input file fails
 1 2624 Dec 24th 6:11 am
Wjb0920
Error in 'task prepare'
 1 2572 Dec 4th 2:14 pm
Tps
Where do I edit my MM force field parameters
 1 2148 Dec 4th 2:08 pm
Tps
large non-protein molecule qmmm or md preparation
 2 2498 Nov 29th 6:41 pm
Sacch
The excitation energy on EOM-CCSD QM/MM calculation?
 3 4295 Nov 13th 5:15 am
Wjb0920
Draw the QM region molecular orbital map after QM/MM optimization
 0 2232 Nov 8th 6:56 am
Lmyiop
Print MM optimized region?
 1 2245 Oct 26th 7:06 am
Wjb0920
dft_inpana: non-integral # of electrons ? 0
 1 2022 Oct 17th 11:20 am
Marat
Can I fix an atom in QM region during QMMM simulation?
 1 2221 Sep 20th 3:16 pm
Huub
ga_get2eri: cannot allocate buf
 1 3384 Sep 14th 11:40 am
Edoapra
how to prepare QM/MM calculations from scratch
 6 6076 Aug 27th 2:16 am
Hassan
QM/MM problem nga_put_common:cannot locate region:
 0 3205 Aug 9th 10:56 pm
Lmyiop
(Solved) (prepare task for qmmm) nwchem omits a atom
 1 2349 Jul 23rd 1:07 am
Yjleedaniel
Missing solvent in wtrst 5814
 1 2742 Jun 7th 12:26 pm
Marat
"NaN" or "Infinity" result from "free energy calculation"
 0 3658 May 8th 10:22 am
Yjleedaniel
geometry question
 2 3070 May 8th 7:02 am
Yjleedaniel
how well is QM/MM scaled?
 0 2273 Apr 30th 3:38 pm
Yangyue1209
dft maxiter?
 4 4592 Apr 30th 1:13 pm
Niri
(Solved) (Optimization task) calculation doesn't proceed at certain state
 5 3554 Apr 10th 2:14 am
Dandelion
an question about QMMMM NEB Calculation
 0 2963 Apr 10th 2:10 am
Dandelion
Implicit solvent in QM/MM
 1 2990 Apr 9th 3:45 pm
Marat

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