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 1495 Dec 14th 2:51 pm
Edoapra

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How to define different basis sets for the same kind of atom in QM/MM job?
Started By : Varnon
2 1891 Jun 20th 7:48 am
Varnon
QMMM NEB job died
Started By : Yangyue1209
2 1757 Jun 19th 5:14 pm
Yangyue1209
how to set parameters to make the path searched by NEB method converged ?
Started By : Dandelion
1 1856 Jun 19th 10:26 am
Marat
Mixed solvent
Started By : Khanhbinh
1 1833 Jun 19th 10:19 am
Marat
Missed Atoms in Fragment file
Started By : Varnon
1 1980 Jun 19th 10:07 am
Marat
Hessian for excited states
Started By : VP
1 1661 Jun 18th 7:15 am
Niri
QM/MM Error in NWChem 6.1.1
Started By : David M. Rogers
2 2548 Mar 13th 1:31 pm
David M. Rogers
"Deviation too large for solvent" in NEB calculation
Started By : Cjolley
4 4128 Mar 6th 2:11 am
Wjb0920
explain the modify directive
Started By : Wjb0920
1 1514 Feb 21st 10:38 pm
Wjb0920
RESP
Started By : Spring
1 2089 Feb 13th 9:00 am
Tps
atom selection problem
Started By : Yangyue1209
1 2170 Feb 13th 8:49 am
Tps
.mat file generated from preparing
Started By : Dandelion
2 1775 Dec 24th 6:55 pm
Dandelion
QM/MM calculation with a charge qm region
Started By : Ggcb
2 2470 Dec 24th 6:15 am
Wjb0920
Example of QM/MM solvation free energy calculation input file fails
Started By : Lixin
1 2187 Dec 24th 6:11 am
Wjb0920
Error in 'task prepare'
Started By : Yangyue1209
1 2162 Dec 4th 2:14 pm
Tps
Where do I edit my MM force field parameters
Started By : Flamcsd
1 1726 Dec 4th 2:08 pm
Tps
large non-protein molecule qmmm or md preparation
Started By : Sacch
2 2099 Nov 29th 6:41 pm
Sacch
The excitation energy on EOM-CCSD QM/MM calculation?
Started By : Wjb0920
3 2998 Nov 13th 5:15 am
Wjb0920
Draw the QM region molecular orbital map after QM/MM optimization
Started By : Lmyiop
0 1821 Nov 8th 6:56 am
Lmyiop
Print MM optimized region?
Started By : Whoknows
1 1837 Oct 26th 7:06 am
Wjb0920
dft_inpana: non-integral # of electrons ? 0
Started By : Lmyiop
1 1793 Oct 17th 11:20 am
Marat
Can I fix an atom in QM region during QMMM simulation?
Started By : Flamcsd
1 1834 Sep 20th 3:16 pm
Huub
ga_get2eri: cannot allocate buf
Started By : Lmyiop
1 2176 Sep 14th 11:40 am
Edoapra
how to prepare QM/MM calculations from scratch
Started By : Marat
6 5002 Aug 27th 2:16 am
Hassan
QM/MM problem nga_put_common:cannot locate region:
Started By : Lmyiop
0 2789 Aug 9th 10:56 pm
Lmyiop

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