| Thread Title |
Replies |
Views |
Last Action |
how well is QM/MM scaled?
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0 |
2354 |
Apr 30th 3:38 pm
Yangyue1209 |
dft maxiter?
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4 |
4714 |
Apr 30th 1:13 pm
Niri |
(Solved) (Optimization task) calculation doesn't proceed at certain state
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5 |
3632 |
Apr 10th 2:14 am
Dandelion |
an question about QMMMM NEB Calculation
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0 |
3035 |
Apr 10th 2:10 am
Dandelion |
Implicit solvent in QM/MM
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1 |
3065 |
Apr 9th 3:45 pm
Marat |
Linear Dependencies
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1 |
4137 |
Apr 9th 1:41 pm
Bert |
How to use QM/MM in NWchem to calculate the force field parameters?
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2 |
3328 |
Mar 7th 3:09 am
Fantastic2012 |
How to use bsse in QM/MM?
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3 |
3038 |
Jan 11th 10:42 am
Marat |
bgj_get_scf_method: error reading rtdb
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8 |
4587 |
Jan 9th 10:41 am
Guest - |
what is "Bq-nuclear energy", "Bq-electron energy", and "Bq charges"
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1 |
3333 |
Dec 9th 12:31 pm
Marat |
QM/MM geometry optimization with QM region in constrained symmetry
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3 |
2871 |
Dec 7th 10:38 am
Marat |
Bizarre behavior in QMMM optimization
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4 |
2873 |
Dec 6th 5:51 pm
Cjolley |
What do MM parameters for the quantum region actually do?
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2 |
3035 |
Nov 29th 2:09 pm
Marat |
util_file_name_resolve: filename too small
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7 |
3940 |
Nov 27th 6:56 pm
Cjolley |
What is "Occ", "E", " r^2","Bnf" and "Vector" ?
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1 |
3583 |
Nov 23rd 11:20 am
Guest - |
prepare task
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1 |
2862 |
Nov 22nd 10:25 pm
Marat |
the thm file in free energy calcualtions
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0 |
3130 |
Aug 29th 12:58 pm
Guest - |
QM/MM-fep
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1 |
2900 |
Aug 18th 1:51 pm
Guest - |
AIMD/MM
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1 |
3345 |
Aug 17th 3:53 pm
Bylaska |
how to calculate the interaction energy between ligand and protein
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1 |
4383 |
Aug 17th 2:56 pm
Guest - |
force parameter format
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1 |
2627 |
Aug 17th 2:31 pm
Guest - |