QMMM

From NWChem

Questions related to QM/MM calculations

Announcement's	Replies	Views	Last Action
Bug in Raman code Started By : Sean	0	1545	Feb 2nd 6:45 pm Sean
NWChem 6.6: bug in geometry optimization Started By : Edoapra	0	1593	Jan 28th 2:50 pm Edoapra
Sticky: NWChem 6.6 available for download Started By : Edoapra	0	5034	Oct 20th 4:12 pm Edoapra

Jump to page 1Prev 254Next 25Last

Thread Title	Replies	Views	Last Action
RESP Started By : Spring	1	1690	Feb 13th 9:00 am Tps
atom selection problem Started By : Yangyue1209	1	1798	Feb 13th 8:49 am Tps
.mat file generated from preparing Started By : Dandelion	2	1557	Dec 24th 6:55 pm Dandelion
QM/MM calculation with a charge qm region Started By : Ggcb	2	2110	Dec 24th 6:15 am Wjb0920
Example of QM/MM solvation free energy calculation input file fails Started By : Lixin	1	1806	Dec 24th 6:11 am Wjb0920
Error in 'task prepare' Started By : Yangyue1209	1	1770	Dec 4th 2:14 pm Tps
Where do I edit my MM force field parameters Started By : Flamcsd	1	1382	Dec 4th 2:08 pm Tps
large non-protein molecule qmmm or md preparation Started By : Sacch	2	1677	Nov 29th 6:41 pm Sacch
The excitation energy on EOM-CCSD QM/MM calculation? Started By : Wjb0920	3	2066	Nov 13th 5:15 am Wjb0920
Draw the QM region molecular orbital map after QM/MM optimization Started By : Lmyiop	0	1462	Nov 8th 6:56 am Lmyiop
Print MM optimized region? Started By : Whoknows	1	1464	Oct 26th 7:06 am Wjb0920
dft_inpana: non-integral # of electrons ? 0 Started By : Lmyiop	1	1573	Oct 17th 11:20 am Marat
Can I fix an atom in QM region during QMMM simulation? Started By : Flamcsd	1	1535	Sep 20th 3:16 pm Huub
ga_get2eri: cannot allocate buf Started By : Lmyiop	1	1736	Sep 14th 11:40 am Edoapra
how to prepare QM/MM calculations from scratch Started By : Marat	6	3945	Aug 27th 2:16 am Hassan
QM/MM problem nga_put_common:cannot locate region: Started By : Lmyiop	0	2408	Aug 9th 10:56 pm Lmyiop
(Solved) (prepare task for qmmm) nwchem omits a atom Started By : Yjleedaniel	1	1566	Jul 23rd 1:07 am Yjleedaniel
Missing solvent in wtrst 5814 Started By : Lmyiop	1	1783	Jun 7th 12:26 pm Marat
Restart QMMM frequency job on QM region? Started By : Cchang	3	2125	May 25th 1:06 pm Marat
"NaN" or "Infinity" result from "free energy calculation" Started By : Yjleedaniel	0	2740	May 8th 10:22 am Yjleedaniel
geometry question Started By : Lemonseed	2	2133	May 8th 7:02 am Yjleedaniel
how well is QM/MM scaled? Started By : Yangyue1209	0	1550	Apr 30th 3:38 pm Yangyue1209
dft maxiter? Started By : Roo464	4	3181	Apr 30th 1:13 pm Niri
qmmm: Failed to create geometry 0 Started By : Dandelion	0	1589	Apr 18th 6:57 pm Dandelion
(Solved) (Optimization task) calculation doesn't proceed at certain state Started By : Yjleedaniel	5	2559	Apr 10th 2:14 am Dandelion

Forum >> NWChem's corner >> QMMM

Jump to page 1Prev 254Next 25Last

Who's here now Members 0 Guests 1 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC

Search

Navigation

SEARCH

TOOLBOX

LANGUAGES

Forum Menu

QMMM

From NWChem

Toolbox