Thread Title |
Replies |
Views |
Last Action |
Mixed solvent
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1 |
2356 |
Jun 19th 10:19 am Marat |
Missed Atoms in Fragment file
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1 |
2509 |
Jun 19th 10:07 am Marat |
Hessian for excited states
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1 |
2152 |
Jun 18th 7:15 am Niri |
QM/MM Error in NWChem 6.1.1
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2 |
3046 |
Mar 13th 1:31 pm David M. Rogers |
"Deviation too large for solvent" in NEB calculation
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4 |
4850 |
Mar 6th 2:11 am Wjb0920 |
explain the modify directive
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1 |
1999 |
Feb 21st 10:38 pm Wjb0920 |
RESP
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1 |
2676 |
Feb 13th 9:00 am Tps |
atom selection problem
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1 |
2687 |
Feb 13th 8:49 am Tps |
.mat file generated from preparing
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2 |
2019 |
Dec 24th 6:55 pm Dandelion |
QM/MM calculation with a charge qm region
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2 |
2971 |
Dec 24th 6:15 am Wjb0920 |
Example of QM/MM solvation free energy calculation input file fails
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1 |
2708 |
Dec 24th 6:11 am Wjb0920 |
Error in 'task prepare'
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1 |
2647 |
Dec 4th 2:14 pm Tps |
Where do I edit my MM force field parameters
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1 |
2230 |
Dec 4th 2:08 pm Tps |
large non-protein molecule qmmm or md preparation
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2 |
2591 |
Nov 29th 6:41 pm Sacch |
The excitation energy on EOM-CCSD QM/MM calculation?
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3 |
4403 |
Nov 13th 5:15 am Wjb0920 |
Draw the QM region molecular orbital map after QM/MM optimization
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0 |
2306 |
Nov 8th 6:56 am Lmyiop |
Print MM optimized region?
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1 |
2313 |
Oct 26th 7:06 am Wjb0920 |
dft_inpana: non-integral # of electrons ? 0
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1 |
2083 |
Oct 17th 11:20 am Marat |
Can I fix an atom in QM region during QMMM simulation?
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1 |
2282 |
Sep 20th 3:16 pm Huub |
ga_get2eri: cannot allocate buf
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1 |
3465 |
Sep 14th 11:40 am Edoapra |
how to prepare QM/MM calculations from scratch
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6 |
6183 |
Aug 27th 2:16 am Hassan |
QM/MM problem nga_put_common:cannot locate region:
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0 |
3264 |
Aug 9th 10:56 pm Lmyiop |
(Solved) (prepare task for qmmm) nwchem omits a atom
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1 |
2430 |
Jul 23rd 1:07 am Yjleedaniel |
Missing solvent in wtrst 5814
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1 |
2806 |
Jun 7th 12:26 pm Marat |
"NaN" or "Infinity" result from "free energy calculation"
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0 |
3719 |
May 8th 10:22 am Yjleedaniel |
geometry question
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2 |
3130 |
May 8th 7:02 am Yjleedaniel |