QMMM

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Questions related to QM/MM calculations
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QM/MM geometry optimization with QM region in constrained symmetry
Started By : Guest -
3 2622 Dec 7th 10:38 am
Marat
Bizarre behavior in QMMM optimization
Started By : Cjolley
4 2615 Dec 6th 5:51 pm
Cjolley
What do MM parameters for the quantum region actually do?
Started By : Cjolley
2 2764 Nov 29th 2:09 pm
Marat
util_file_name_resolve: filename too small
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7 3580 Nov 27th 6:56 pm
Cjolley
What is "Occ", "E", " r^2","Bnf" and "Vector" ?
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1 3052 Nov 23rd 11:20 am
Guest -
prepare task
Started By : Shmakov I. A.
1 2543 Nov 22nd 10:25 pm
Marat
the thm file in free energy calcualtions
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0 2873 Aug 29th 12:58 pm
Guest -
QM/MM-fep
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1 2627 Aug 18th 1:51 pm
Guest -
AIMD/MM
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1 3037 Aug 17th 3:53 pm
Bylaska
how to calculate the interaction energy between ligand and protein
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1 4062 Aug 17th 2:56 pm
Guest -
force parameter format
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1 2386 Aug 17th 2:31 pm
Guest -

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