QMMM

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Questions related to QM/MM calculations
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Bug in Raman code
Started By : Sean
0 1909 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1977 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5483 Oct 20th 4:12 pm
Edoapra

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Thread Title Replies Views Last Action
atom selection problem
Started By : Yangyue1209
1 1890 Feb 13th 8:49 am
Tps
.mat file generated from preparing
Started By : Dandelion
2 1622 Dec 24th 6:55 pm
Dandelion
QM/MM calculation with a charge qm region
Started By : Ggcb
2 2183 Dec 24th 6:15 am
Wjb0920
Example of QM/MM solvation free energy calculation input file fails
Started By : Lixin
1 1899 Dec 24th 6:11 am
Wjb0920
Error in 'task prepare'
Started By : Yangyue1209
1 1869 Dec 4th 2:14 pm
Tps
Where do I edit my MM force field parameters
Started By : Flamcsd
1 1461 Dec 4th 2:08 pm
Tps
large non-protein molecule qmmm or md preparation
Started By : Sacch
2 1751 Nov 29th 6:41 pm
Sacch
The excitation energy on EOM-CCSD QM/MM calculation?
Started By : Wjb0920
3 2154 Nov 13th 5:15 am
Wjb0920
Draw the QM region molecular orbital map after QM/MM optimization
Started By : Lmyiop
0 1551 Nov 8th 6:56 am
Lmyiop
Print MM optimized region?
Started By : Whoknows
1 1549 Oct 26th 7:06 am
Wjb0920
dft_inpana: non-integral # of electrons ? 0
Started By : Lmyiop
1 1631 Oct 17th 11:20 am
Marat
Can I fix an atom in QM region during QMMM simulation?
Started By : Flamcsd
1 1617 Sep 20th 3:16 pm
Huub
ga_get2eri: cannot allocate buf
Started By : Lmyiop
1 1859 Sep 14th 11:40 am
Edoapra
how to prepare QM/MM calculations from scratch
Started By : Marat
6 4179 Aug 27th 2:16 am
Hassan
QM/MM problem nga_put_common:cannot locate region:
Started By : Lmyiop
0 2503 Aug 9th 10:56 pm
Lmyiop
(Solved) (prepare task for qmmm) nwchem omits a atom
Started By : Yjleedaniel
1 1651 Jul 23rd 1:07 am
Yjleedaniel
Missing solvent in wtrst 5814
Started By : Lmyiop
1 1927 Jun 7th 12:26 pm
Marat
Restart QMMM frequency job on QM region?
Started By : Cchang
3 2194 May 25th 1:06 pm
Marat
"NaN" or "Infinity" result from "free energy calculation"
Started By : Yjleedaniel
0 2857 May 8th 10:22 am
Yjleedaniel
geometry question
Started By : Lemonseed
2 2229 May 8th 7:02 am
Yjleedaniel
how well is QM/MM scaled?
Started By : Yangyue1209
0 1632 Apr 30th 3:38 pm
Yangyue1209
dft maxiter?
Started By : Roo464
4 3347 Apr 30th 1:13 pm
Niri
qmmm: Failed to create geometry 0
Started By : Dandelion
0 1685 Apr 18th 6:57 pm
Dandelion
(Solved) (Optimization task) calculation doesn't proceed at certain state
Started By : Yjleedaniel
5 2665 Apr 10th 2:14 am
Dandelion
an question about QMMMM NEB Calculation
Started By : Dandelion
0 1937 Apr 10th 2:10 am
Dandelion

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