QMMM

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Questions related to QM/MM calculations
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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 270 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
QM/MM Error in NWChem 6.1.1
Started By : David M. Rogers
2 2356 Mar 13th 12:31 pm
David M. Rogers
"Deviation too large for solvent" in NEB calculation
Started By : Cjolley
4 3856 Mar 6th 1:11 am
Wjb0920
explain the modify directive
Started By : Wjb0920
1 1316 Feb 21st 9:38 pm
Wjb0920
RESP
Started By : Spring
1 1855 Feb 13th 8:00 am
Tps
atom selection problem
Started By : Yangyue1209
1 1991 Feb 13th 7:49 am
Tps
.mat file generated from preparing
Started By : Dandelion
2 1683 Dec 24th 5:55 pm
Dandelion
QM/MM calculation with a charge qm region
Started By : Ggcb
2 2315 Dec 24th 5:15 am
Wjb0920
Example of QM/MM solvation free energy calculation input file fails
Started By : Lixin
1 1993 Dec 24th 5:11 am
Wjb0920
Error in 'task prepare'
Started By : Yangyue1209
1 1964 Dec 4th 1:14 pm
Tps
Where do I edit my MM force field parameters
Started By : Flamcsd
1 1549 Dec 4th 1:08 pm
Tps
large non-protein molecule qmmm or md preparation
Started By : Sacch
2 1863 Nov 29th 5:41 pm
Sacch
The excitation energy on EOM-CCSD QM/MM calculation?
Started By : Wjb0920
3 2284 Nov 13th 4:15 am
Wjb0920
Draw the QM region molecular orbital map after QM/MM optimization
Started By : Lmyiop
0 1633 Nov 8th 5:56 am
Lmyiop
Print MM optimized region?
Started By : Whoknows
1 1632 Oct 26th 6:06 am
Wjb0920
dft_inpana: non-integral # of electrons ? 0
Started By : Lmyiop
1 1677 Oct 17th 10:20 am
Marat
Can I fix an atom in QM region during QMMM simulation?
Started By : Flamcsd
1 1701 Sep 20th 2:16 pm
Huub
ga_get2eri: cannot allocate buf
Started By : Lmyiop
1 1964 Sep 14th 10:40 am
Edoapra
how to prepare QM/MM calculations from scratch
Started By : Marat
6 4451 Aug 27th 1:16 am
Hassan
QM/MM problem nga_put_common:cannot locate region:
Started By : Lmyiop
0 2582 Aug 9th 9:56 pm
Lmyiop
(Solved) (prepare task for qmmm) nwchem omits a atom
Started By : Yjleedaniel
1 1727 Jul 23rd 12:07 am
Yjleedaniel
Missing solvent in wtrst 5814
Started By : Lmyiop
1 2032 Jun 7th 11:26 am
Marat
Restart QMMM frequency job on QM region?
Started By : Cchang
3 2267 May 25th 12:06 pm
Marat
"NaN" or "Infinity" result from "free energy calculation"
Started By : Yjleedaniel
0 2943 May 8th 9:22 am
Yjleedaniel
geometry question
Started By : Lemonseed
2 2348 May 8th 6:02 am
Yjleedaniel
how well is QM/MM scaled?
Started By : Yangyue1209
0 1689 Apr 30th 2:38 pm
Yangyue1209

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