On Thu, Jun 30, 2016, MOHD HOMAIDUR RAHMAN wrote:
>
> There are two different nonbonded parameters for sigma and epsilon in gaff2
> and gaff force field.
>
> gaff2 ho 0.3019 0.0047
> gaff ho 0.0000 0.0000
That is correct: gaff (version 1) and gaff2 are two different force fields.
>
> Which gaff parameter is good for this ligand, where ho is bound with
> Oxygen, see below
>
> R1
> |
> O
> |
> O=P - O - H
> |
> O
> |
> R2
Run antechamber to find out: it understands how to assign atom types to
molecules. (Note: use the "-at gaff2" flag if you want gaff2 assignments.)
....good luck...dac
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Received on Sat Jul 02 2016 - 06:00:02 PDT
