QMMM

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Questions related to QM/MM calculations

Announcement's	Replies	Views	Last Action
NWChem 6.5 has been released Started By : Karol	0	8757	Sep 15th 11:02 am Karol
Locked Sticky: Anonymous posting on the NWChem forum has been disabled. Please create an account before posting. Started By : Bert	0	10914	Feb 2nd 7:13 pm Bert

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Thread Title	Replies	Views	Last Action
QM/MM Error in NWChem 6.1.1 Started By : David M. Rogers	2	1566	Mar 13th 1:31 pm David M. Rogers
"Deviation too large for solvent" in NEB calculation Started By : Cjolley	4	2845	Mar 6th 2:11 am Wjb0920
explain the modify directive Started By : Wjb0920	1	805	Feb 21st 10:38 pm Wjb0920
RESP Started By : Spring	1	1204	Feb 13th 9:00 am Tps
atom selection problem Started By : Yangyue1209	1	1106	Feb 13th 8:49 am Tps
.mat file generated from preparing Started By : Dandelion	2	1223	Dec 24th 6:55 pm Dandelion
QM/MM calculation with a charge qm region Started By : Ggcb	2	1619	Dec 24th 6:15 am Wjb0920
Example of QM/MM solvation free energy calculation input file fails Started By : Lixin	1	1286	Dec 24th 6:11 am Wjb0920
Error in 'task prepare' Started By : Yangyue1209	1	1209	Dec 4th 2:14 pm Tps
Where do I edit my MM force field parameters Started By : Flamcsd	1	984	Dec 4th 2:08 pm Tps
large non-protein molecule qmmm or md preparation Started By : Sacch	2	1246	Nov 29th 6:41 pm Sacch
The excitation energy on EOM-CCSD QM/MM calculation? Started By : Wjb0920	3	1619	Nov 13th 5:15 am Wjb0920
Draw the QM region molecular orbital map after QM/MM optimization Started By : Lmyiop	0	1076	Nov 8th 6:56 am Lmyiop
Print MM optimized region? Started By : Whoknows	1	965	Oct 26th 7:06 am Wjb0920
dft_inpana: non-integral # of electrons ? 0 Started By : Lmyiop	1	1161	Oct 17th 11:20 am Marat
Can I fix an atom in QM region during QMMM simulation? Started By : Flamcsd	1	1054	Sep 20th 3:16 pm Huub
ga_get2eri: cannot allocate buf Started By : Lmyiop	1	1173	Sep 14th 11:40 am Edoapra
how to prepare QM/MM calculations from scratch Started By : Marat	6	2703	Aug 27th 2:16 am Hassan
QM/MM problem nga_put_common:cannot locate region: Started By : Lmyiop	0	1880	Aug 9th 10:56 pm Lmyiop
(Solved) (prepare task for qmmm) nwchem omits a atom Started By : Yjleedaniel	1	1148	Jul 23rd 1:07 am Yjleedaniel
Missing solvent in wtrst 5814 Started By : Lmyiop	1	1333	Jun 7th 12:26 pm Marat
Restart QMMM frequency job on QM region? Started By : Cchang	3	1654	May 25th 1:06 pm Marat
"NaN" or "Infinity" result from "free energy calculation" Started By : Yjleedaniel	0	2020	May 8th 10:22 am Yjleedaniel
geometry question Started By : Lemonseed	2	1590	May 8th 7:02 am Yjleedaniel
how well is QM/MM scaled? Started By : Yangyue1209	0	1054	Apr 30th 3:38 pm Yangyue1209

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