QMMM

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Questions related to QM/MM calculations

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Locked Sticky: Anonymous posting on the NWChem forum has been disabled. Please create an account before posting. Started By : Bert	0	2522	Feb 2nd 7:13 pm Bert

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Thread Title	Replies	Views	Last Action
Mixed solvent Started By : Khanhbinh	0	29	May 17th 1:58 am Khanhbinh
how to set parameters to make the path searched by NEB method converged ? Started By : Dandelion	0	76	May 3rd 8:52 pm Dandelion
Missed Atoms in Fragment file Started By : Varnon	0	111	Apr 23rd 5:07 am Varnon
Hessian for excited states Started By : VP	0	121	Apr 11th 7:26 am VP
"0: Deviation too large for solvent ..." in free energy calculation Started By : Dandelion	2	175	Mar 27th 5:29 am Dandelion
QM/MM Error in NWChem 6.1.1 Started By : David M. Rogers	2	189	Mar 13th 1:31 pm David M. Rogers
"Deviation too large for solvent" in NEB calculation Started By : Cjolley	4	932	Mar 6th 2:11 am Wjb0920
enjoyable simulation and time analysis Started By : Wjb0920	0	141	Mar 4th 1:57 am Wjb0920
explain the modify directive Started By : Wjb0920	1	195	Feb 21st 10:38 pm Wjb0920
RESP Started By : Spring	1	348	Feb 13th 9:00 am Tps
atom selection problem Started By : Yangyue1209	1	234	Feb 13th 8:49 am Tps
.mat file generated from preparing Started By : Dandelion	2	537	Dec 24th 6:55 pm Dandelion
QM/MM calculation with a charge qm region Started By : Ggcb	2	558	Dec 24th 6:15 am Wjb0920
Example of QM/MM solvation free energy calculation input file fails Started By : Lixin	1	358	Dec 24th 6:11 am Wjb0920
Error in 'task prepare' Started By : Yangyue1209	1	363	Dec 4th 2:14 pm Tps
Where do I edit my MM force field parameters Started By : Flamcsd	1	294	Dec 4th 2:08 pm Tps
Why NWChem does not offer TIP3P water model? Started By : Wjb0920	1	309	Dec 4th 2:02 pm Tps
large non-protein molecule qmmm or md preparation Started By : Sacch	2	337	Nov 29th 6:41 pm Sacch
Periodic boundary conditions (PBC) in QM/M or ONIOM Started By : Morteza	0	237	Nov 29th 11:18 am Morteza
The excitation energy on EOM-CCSD QM/MM calculation? Started By : Wjb0920	3	457	Nov 13th 5:15 am Wjb0920
Draw the QM region molecular orbital map after QM/MM optimization Started By : Lmyiop	0	258	Nov 8th 6:56 am Lmyiop
Print MM optimized region? Started By : Whoknows	1	338	Oct 26th 7:06 am Wjb0920
dft_inpana: non-integral # of electrons ? 0 Started By : Lmyiop	1	355	Oct 17th 11:20 am Marat
Can I fix an atom in QM region during QMMM simulation? Started By : Flamcsd	1	313	Sep 20th 3:16 pm Huub
ga_get2eri: cannot allocate buf Started By : Lmyiop	1	350	Sep 14th 11:40 am Edoapra

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