| Thread Title |
Replies |
Views |
Last Action |
an question about QMMMM NEB Calculation
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0 |
3034 |
Apr 10th 2:10 am
Dandelion |
Implicit solvent in QM/MM
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1 |
3064 |
Apr 9th 3:45 pm
Marat |
Linear Dependencies
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1 |
4136 |
Apr 9th 1:41 pm
Bert |
How to use QM/MM in NWchem to calculate the force field parameters?
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2 |
3327 |
Mar 7th 3:09 am
Fantastic2012 |
How to use bsse in QM/MM?
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3 |
3037 |
Jan 11th 10:42 am
Marat |
bgj_get_scf_method: error reading rtdb
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8 |
4586 |
Jan 9th 10:41 am
Guest - |
what is "Bq-nuclear energy", "Bq-electron energy", and "Bq charges"
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1 |
3332 |
Dec 9th 12:31 pm
Marat |
QM/MM geometry optimization with QM region in constrained symmetry
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3 |
2870 |
Dec 7th 10:38 am
Marat |
Bizarre behavior in QMMM optimization
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4 |
2872 |
Dec 6th 5:51 pm
Cjolley |
What do MM parameters for the quantum region actually do?
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2 |
3034 |
Nov 29th 2:09 pm
Marat |
util_file_name_resolve: filename too small
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7 |
3939 |
Nov 27th 6:56 pm
Cjolley |
What is "Occ", "E", " r^2","Bnf" and "Vector" ?
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1 |
3582 |
Nov 23rd 11:20 am
Guest - |
prepare task
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1 |
2861 |
Nov 22nd 10:25 pm
Marat |
the thm file in free energy calcualtions
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0 |
3129 |
Aug 29th 12:58 pm
Guest - |
QM/MM-fep
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1 |
2899 |
Aug 18th 1:51 pm
Guest - |
AIMD/MM
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1 |
3344 |
Aug 17th 3:53 pm
Bylaska |
how to calculate the interaction energy between ligand and protein
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1 |
4382 |
Aug 17th 2:56 pm
Guest - |
force parameter format
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1 |
2626 |
Aug 17th 2:31 pm
Guest - |