QMMM

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Thread Title	Replies	Views	Last Action
Hessian for excited states	1	2151	Jun 18th 7:15 am Niri
QM/MM Error in NWChem 6.1.1	2	3045	Mar 13th 1:31 pm David M. Rogers
"Deviation too large for solvent" in NEB calculation	4	4849	Mar 6th 2:11 am Wjb0920
explain the modify directive	1	1998	Feb 21st 10:38 pm Wjb0920
RESP	1	2675	Feb 13th 9:00 am Tps
atom selection problem	1	2686	Feb 13th 8:49 am Tps
.mat file generated from preparing	2	2018	Dec 24th 6:55 pm Dandelion
QM/MM calculation with a charge qm region	2	2970	Dec 24th 6:15 am Wjb0920
Example of QM/MM solvation free energy calculation input file fails	1	2707	Dec 24th 6:11 am Wjb0920
Error in 'task prepare'	1	2646	Dec 4th 2:14 pm Tps
Where do I edit my MM force field parameters	1	2229	Dec 4th 2:08 pm Tps
large non-protein molecule qmmm or md preparation	2	2590	Nov 29th 6:41 pm Sacch
The excitation energy on EOM-CCSD QM/MM calculation?	3	4402	Nov 13th 5:15 am Wjb0920
Draw the QM region molecular orbital map after QM/MM optimization	0	2305	Nov 8th 6:56 am Lmyiop
Print MM optimized region?	1	2312	Oct 26th 7:06 am Wjb0920
dft_inpana: non-integral # of electrons ? 0	1	2082	Oct 17th 11:20 am Marat
Can I fix an atom in QM region during QMMM simulation?	1	2281	Sep 20th 3:16 pm Huub
ga_get2eri: cannot allocate buf	1	3464	Sep 14th 11:40 am Edoapra
how to prepare QM/MM calculations from scratch	6	6182	Aug 27th 2:16 am Hassan
QM/MM problem nga_put_common:cannot locate region:	0	3263	Aug 9th 10:56 pm Lmyiop
(Solved) (prepare task for qmmm) nwchem omits a atom	1	2429	Jul 23rd 1:07 am Yjleedaniel
Missing solvent in wtrst 5814	1	2805	Jun 7th 12:26 pm Marat
"NaN" or "Infinity" result from "free energy calculation"	0	3718	May 8th 10:22 am Yjleedaniel
geometry question	2	3129	May 8th 7:02 am Yjleedaniel
how well is QM/MM scaled?	0	2353	Apr 30th 3:38 pm Yangyue1209
dft maxiter?	4	4713	Apr 30th 1:13 pm Niri

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