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 1907 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
how to restart a NEB
Started By : Yangyue1209
1 2120 Jun 26th 11:20 pm
Yangyue1209
How to define different basis sets for the same kind of atom in QM/MM job?
Started By : Varnon
2 1945 Jun 20th 6:48 am
Varnon
QMMM NEB job died
Started By : Yangyue1209
2 1810 Jun 19th 4:14 pm
Yangyue1209
how to set parameters to make the path searched by NEB method converged ?
Started By : Dandelion
1 1918 Jun 19th 9:26 am
Marat
Mixed solvent
Started By : Khanhbinh
1 1918 Jun 19th 9:19 am
Marat
Missed Atoms in Fragment file
Started By : Varnon
1 2038 Jun 19th 9:07 am
Marat
Hessian for excited states
Started By : VP
1 1727 Jun 18th 6:15 am
Niri
QM/MM Error in NWChem 6.1.1
Started By : David M. Rogers
2 2590 Mar 13th 12:31 pm
David M. Rogers
"Deviation too large for solvent" in NEB calculation
Started By : Cjolley
4 4213 Mar 6th 1:11 am
Wjb0920
explain the modify directive
Started By : Wjb0920
1 1576 Feb 21st 9:38 pm
Wjb0920
RESP
Started By : Spring
1 2146 Feb 13th 8:00 am
Tps
atom selection problem
Started By : Yangyue1209
1 2249 Feb 13th 7:49 am
Tps
.mat file generated from preparing
Started By : Dandelion
2 1810 Dec 24th 5:55 pm
Dandelion
QM/MM calculation with a charge qm region
Started By : Ggcb
2 2534 Dec 24th 5:15 am
Wjb0920
Example of QM/MM solvation free energy calculation input file fails
Started By : Lixin
1 2251 Dec 24th 5:11 am
Wjb0920
Error in 'task prepare'
Started By : Yangyue1209
1 2228 Dec 4th 1:14 pm
Tps
Where do I edit my MM force field parameters
Started By : Flamcsd
1 1795 Dec 4th 1:08 pm
Tps
large non-protein molecule qmmm or md preparation
Started By : Sacch
2 2159 Nov 29th 5:41 pm
Sacch
The excitation energy on EOM-CCSD QM/MM calculation?
Started By : Wjb0920
3 3262 Nov 13th 4:15 am
Wjb0920
Draw the QM region molecular orbital map after QM/MM optimization
Started By : Lmyiop
0 1880 Nov 8th 5:56 am
Lmyiop
Print MM optimized region?
Started By : Whoknows
1 1897 Oct 26th 6:06 am
Wjb0920
dft_inpana: non-integral # of electrons ? 0
Started By : Lmyiop
1 1834 Oct 17th 10:20 am
Marat
Can I fix an atom in QM region during QMMM simulation?
Started By : Flamcsd
1 1886 Sep 20th 2:16 pm
Huub
ga_get2eri: cannot allocate buf
Started By : Lmyiop
1 2250 Sep 14th 10:40 am
Edoapra
how to prepare QM/MM calculations from scratch
Started By : Marat
6 5172 Aug 27th 1:16 am
Hassan

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