QMMM

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Thread Title	Replies	Views	Last Action
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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