Add to Case comment: gaff2 is available in AmberTools16.
Hai
> On May 17, 2016, at 11:47 AM, David A Case <david.case.rutgers.edu> wrote:
>
>> On Tue, May 17, 2016, Ekaterina Ratkova wrote:
>>
>> Please, let me know if there is an easy way to modify the opls_parm.dat
>> file with OPLS-UA parameters (/amber14/dat/leap/parm/) and make it
>> possible to use it for an arbitrary molecule (not only for proteins as
>> it is realized at the moment).
>
> We have no way to do this with Amber; not also that the OPLS-UA parameters
> are very old ones. If you want to apply OPLS like parameters to arbitrary
> molecules, code from either the Jorgensen group or from Schrodinger is
> probably the best way to go.
>
> The only "Amber" approach to general molecules is via antechamber and gaff2.
>
> ...dac
>
>
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Received on Tue May 17 2016 - 09:30:03 PDT
