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 1382 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
QMMM NEB job died
Started By : Yangyue1209
2 1742 Jun 19th 5:14 pm
Yangyue1209
how to set parameters to make the path searched by NEB method converged ?
Started By : Dandelion
1 1832 Jun 19th 10:26 am
Marat
Mixed solvent
Started By : Khanhbinh
1 1817 Jun 19th 10:19 am
Marat
Missed Atoms in Fragment file
Started By : Varnon
1 1965 Jun 19th 10:07 am
Marat
Hessian for excited states
Started By : VP
1 1645 Jun 18th 7:15 am
Niri
QM/MM Error in NWChem 6.1.1
Started By : David M. Rogers
2 2531 Mar 13th 1:31 pm
David M. Rogers
"Deviation too large for solvent" in NEB calculation
Started By : Cjolley
4 4110 Mar 6th 2:11 am
Wjb0920
explain the modify directive
Started By : Wjb0920
1 1495 Feb 21st 10:38 pm
Wjb0920
RESP
Started By : Spring
1 2072 Feb 13th 9:00 am
Tps
atom selection problem
Started By : Yangyue1209
1 2150 Feb 13th 8:49 am
Tps
.mat file generated from preparing
Started By : Dandelion
2 1766 Dec 24th 6:55 pm
Dandelion
QM/MM calculation with a charge qm region
Started By : Ggcb
2 2447 Dec 24th 6:15 am
Wjb0920
Example of QM/MM solvation free energy calculation input file fails
Started By : Lixin
1 2171 Dec 24th 6:11 am
Wjb0920
Error in 'task prepare'
Started By : Yangyue1209
1 2142 Dec 4th 2:14 pm
Tps
Where do I edit my MM force field parameters
Started By : Flamcsd
1 1707 Dec 4th 2:08 pm
Tps
large non-protein molecule qmmm or md preparation
Started By : Sacch
2 2084 Nov 29th 6:41 pm
Sacch
The excitation energy on EOM-CCSD QM/MM calculation?
Started By : Wjb0920
3 2880 Nov 13th 5:15 am
Wjb0920
Draw the QM region molecular orbital map after QM/MM optimization
Started By : Lmyiop
0 1804 Nov 8th 6:56 am
Lmyiop
Print MM optimized region?
Started By : Whoknows
1 1815 Oct 26th 7:06 am
Wjb0920
dft_inpana: non-integral # of electrons ? 0
Started By : Lmyiop
1 1783 Oct 17th 11:20 am
Marat
Can I fix an atom in QM region during QMMM simulation?
Started By : Flamcsd
1 1822 Sep 20th 3:16 pm
Huub
ga_get2eri: cannot allocate buf
Started By : Lmyiop
1 2162 Sep 14th 11:40 am
Edoapra
how to prepare QM/MM calculations from scratch
Started By : Marat
6 4932 Aug 27th 2:16 am
Hassan
QM/MM problem nga_put_common:cannot locate region:
Started By : Lmyiop
0 2766 Aug 9th 10:56 pm
Lmyiop
(Solved) (prepare task for qmmm) nwchem omits a atom
Started By : Yjleedaniel
1 1904 Jul 23rd 1:07 am
Yjleedaniel
Missing solvent in wtrst 5814
Started By : Lmyiop
1 2237 Jun 7th 12:26 pm
Marat

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