QMMM

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Thread Title Replies Views Last Action
how to set parameters to make the path searched by NEB method converged ?
1 2321 Jun 19th 10:26 am
Marat
Mixed solvent
1 2356 Jun 19th 10:19 am
Marat
Missed Atoms in Fragment file
1 2509 Jun 19th 10:07 am
Marat
Hessian for excited states
1 2152 Jun 18th 7:15 am
Niri
QM/MM Error in NWChem 6.1.1
2 3046 Mar 13th 1:31 pm
David M. Rogers
"Deviation too large for solvent" in NEB calculation
4 4850 Mar 6th 2:11 am
Wjb0920
explain the modify directive
1 1999 Feb 21st 10:38 pm
Wjb0920
RESP
1 2676 Feb 13th 9:00 am
Tps
atom selection problem
1 2687 Feb 13th 8:49 am
Tps
.mat file generated from preparing
2 2019 Dec 24th 6:55 pm
Dandelion
QM/MM calculation with a charge qm region
2 2971 Dec 24th 6:15 am
Wjb0920
Example of QM/MM solvation free energy calculation input file fails
1 2708 Dec 24th 6:11 am
Wjb0920
Error in 'task prepare'
1 2647 Dec 4th 2:14 pm
Tps
Where do I edit my MM force field parameters
1 2230 Dec 4th 2:08 pm
Tps
large non-protein molecule qmmm or md preparation
2 2591 Nov 29th 6:41 pm
Sacch
The excitation energy on EOM-CCSD QM/MM calculation?
3 4403 Nov 13th 5:15 am
Wjb0920
Draw the QM region molecular orbital map after QM/MM optimization
0 2306 Nov 8th 6:56 am
Lmyiop
Print MM optimized region?
1 2313 Oct 26th 7:06 am
Wjb0920
dft_inpana: non-integral # of electrons ? 0
1 2083 Oct 17th 11:20 am
Marat
Can I fix an atom in QM region during QMMM simulation?
1 2282 Sep 20th 3:16 pm
Huub
ga_get2eri: cannot allocate buf
1 3465 Sep 14th 11:40 am
Edoapra
how to prepare QM/MM calculations from scratch
6 6183 Aug 27th 2:16 am
Hassan
QM/MM problem nga_put_common:cannot locate region:
0 3264 Aug 9th 10:56 pm
Lmyiop
(Solved) (prepare task for qmmm) nwchem omits a atom
1 2430 Jul 23rd 1:07 am
Yjleedaniel
Missing solvent in wtrst 5814
1 2806 Jun 7th 12:26 pm
Marat

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