QMMM

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PSPW QM/MM Lennard-Jones Ion Parameters
3 2844 Aug 27th 11:00 am
Sblau
Why NWChem does not offer TIP3P water model?
2 2525 Aug 15th 10:57 am
Norbertokv
Atom Cm changes to C in qmmm simulation
0 2018 Jul 24th 4:29 am
Davinor
problem with qm/mm geometry optimisation
2 14091 Jul 12th 2:56 am
Jacopo
how to restart a NEB
1 2571 Jun 27th 12:20 am
Yangyue1209
How to define different basis sets for the same kind of atom in QM/MM job?
2 2372 Jun 20th 7:48 am
Varnon
QMMM NEB job died
2 2249 Jun 19th 5:14 pm
Yangyue1209
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

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