QMMM

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Questions related to QM/MM calculations

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Sticky: NWChem 6.6 available for download Started By : Edoapra	0	2441	Oct 20th 3:12 pm Edoapra

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Thread Title	Replies	Views	Last Action
how to restart a NEB Started By : Yangyue1209	1	1025	Jun 26th 11:20 pm Yangyue1209
How to define different basis sets for the same kind of atom in QM/MM job? Started By : Varnon	2	1195	Jun 20th 6:48 am Varnon
QMMM NEB job died Started By : Yangyue1209	2	1018	Jun 19th 4:14 pm Yangyue1209
how to set parameters to make the path searched by NEB method converged ? Started By : Dandelion	1	1020	Jun 19th 9:26 am Marat
Mixed solvent Started By : Khanhbinh	1	1080	Jun 19th 9:19 am Marat
Missed Atoms in Fragment file Started By : Varnon	1	1213	Jun 19th 9:07 am Marat
Hessian for excited states Started By : VP	1	996	Jun 18th 6:15 am Niri
QM/MM Error in NWChem 6.1.1 Started By : David M. Rogers	2	1690	Mar 13th 12:31 pm David M. Rogers
"Deviation too large for solvent" in NEB calculation Started By : Cjolley	4	3009	Mar 6th 1:11 am Wjb0920
explain the modify directive Started By : Wjb0920	1	855	Feb 21st 9:38 pm Wjb0920
RESP Started By : Spring	1	1279	Feb 13th 8:00 am Tps
atom selection problem Started By : Yangyue1209	1	1235	Feb 13th 7:49 am Tps
.mat file generated from preparing Started By : Dandelion	2	1293	Dec 24th 5:55 pm Dandelion
QM/MM calculation with a charge qm region Started By : Ggcb	2	1732	Dec 24th 5:15 am Wjb0920
Example of QM/MM solvation free energy calculation input file fails Started By : Lixin	1	1374	Dec 24th 5:11 am Wjb0920
Error in 'task prepare' Started By : Yangyue1209	1	1326	Dec 4th 1:14 pm Tps
Where do I edit my MM force field parameters Started By : Flamcsd	1	1058	Dec 4th 1:08 pm Tps
large non-protein molecule qmmm or md preparation Started By : Sacch	2	1320	Nov 29th 5:41 pm Sacch
The excitation energy on EOM-CCSD QM/MM calculation? Started By : Wjb0920	3	1707	Nov 13th 4:15 am Wjb0920
Draw the QM region molecular orbital map after QM/MM optimization Started By : Lmyiop	0	1170	Nov 8th 5:56 am Lmyiop
Print MM optimized region? Started By : Whoknows	1	1082	Oct 26th 6:06 am Wjb0920
dft_inpana: non-integral # of electrons ? 0 Started By : Lmyiop	1	1272	Oct 17th 10:20 am Marat
Can I fix an atom in QM region during QMMM simulation? Started By : Flamcsd	1	1146	Sep 20th 2:16 pm Huub
ga_get2eri: cannot allocate buf Started By : Lmyiop	1	1249	Sep 14th 10:40 am Edoapra
how to prepare QM/MM calculations from scratch Started By : Marat	6	2854	Aug 27th 1:16 am Hassan

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