QMMM

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Questions related to QM/MM calculations

Announcement's	Replies	Views	Last Action
Bug in Raman code Started By : Sean	0	1633	Feb 2nd 6:45 pm Sean
NWChem 6.6: bug in geometry optimization Started By : Edoapra	0	1693	Jan 28th 2:50 pm Edoapra
Sticky: NWChem 6.6 available for download Started By : Edoapra	0	5142	Oct 20th 4:12 pm Edoapra

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Thread Title	Replies	Views	Last Action
atom selection problem Started By : Yangyue1209	1	1822	Feb 13th 8:49 am Tps
.mat file generated from preparing Started By : Dandelion	2	1581	Dec 24th 6:55 pm Dandelion
QM/MM calculation with a charge qm region Started By : Ggcb	2	2129	Dec 24th 6:15 am Wjb0920
Example of QM/MM solvation free energy calculation input file fails Started By : Lixin	1	1834	Dec 24th 6:11 am Wjb0920
Error in 'task prepare' Started By : Yangyue1209	1	1791	Dec 4th 2:14 pm Tps
Where do I edit my MM force field parameters Started By : Flamcsd	1	1401	Dec 4th 2:08 pm Tps
large non-protein molecule qmmm or md preparation Started By : Sacch	2	1691	Nov 29th 6:41 pm Sacch
The excitation energy on EOM-CCSD QM/MM calculation? Started By : Wjb0920	3	2089	Nov 13th 5:15 am Wjb0920
Draw the QM region molecular orbital map after QM/MM optimization Started By : Lmyiop	0	1487	Nov 8th 6:56 am Lmyiop
Print MM optimized region? Started By : Whoknows	1	1484	Oct 26th 7:06 am Wjb0920
dft_inpana: non-integral # of electrons ? 0 Started By : Lmyiop	1	1589	Oct 17th 11:20 am Marat
Can I fix an atom in QM region during QMMM simulation? Started By : Flamcsd	1	1559	Sep 20th 3:16 pm Huub
ga_get2eri: cannot allocate buf Started By : Lmyiop	1	1788	Sep 14th 11:40 am Edoapra
how to prepare QM/MM calculations from scratch Started By : Marat	6	3981	Aug 27th 2:16 am Hassan
QM/MM problem nga_put_common:cannot locate region: Started By : Lmyiop	0	2429	Aug 9th 10:56 pm Lmyiop
(Solved) (prepare task for qmmm) nwchem omits a atom Started By : Yjleedaniel	1	1585	Jul 23rd 1:07 am Yjleedaniel
Missing solvent in wtrst 5814 Started By : Lmyiop	1	1853	Jun 7th 12:26 pm Marat
Restart QMMM frequency job on QM region? Started By : Cchang	3	2141	May 25th 1:06 pm Marat
"NaN" or "Infinity" result from "free energy calculation" Started By : Yjleedaniel	0	2774	May 8th 10:22 am Yjleedaniel
geometry question Started By : Lemonseed	2	2167	May 8th 7:02 am Yjleedaniel
how well is QM/MM scaled? Started By : Yangyue1209	0	1576	Apr 30th 3:38 pm Yangyue1209
dft maxiter? Started By : Roo464	4	3225	Apr 30th 1:13 pm Niri
qmmm: Failed to create geometry 0 Started By : Dandelion	0	1618	Apr 18th 6:57 pm Dandelion
(Solved) (Optimization task) calculation doesn't proceed at certain state Started By : Yjleedaniel	5	2583	Apr 10th 2:14 am Dandelion
an question about QMMMM NEB Calculation Started By : Dandelion	0	1887	Apr 10th 2:10 am Dandelion

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