On Tue, Oct 24, 2017 at 9:34 AM, David A Case <david.case.rutgers.edu>
wrote:
> On Tue, Oct 24, 2017, Shilpa Gupta wrote:
> >
> > I want to know whether we can use OPLS force field in amber-12 package.
>
> As far as I know:
>
> No. (Same answer applies to Amber14 and Amber16). It's been on a
> back-burner
> to-do list for some time, but hasn't been accomplished (yet).
>
> Maybe someone on the list knows more, or has made the conversions(?).
>
You can't specify the OPLS force field directly in tleap. However, if you
use GROMACS to parametrize a system using the OPLS force field, you can use
the "gromber" action in ParmEd to convert the resulting GROMACS topology to
an Amber prmtop. Or if you can use CHARMM to parametrize the system, then
you can use the "chamber" action in ParmEd to convert the resulting CHARMM
PSF + prm/rtf files to an Amber prmtop.
HTH,
Jason
--
Jason M. Swails
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Received on Fri Oct 27 2017 - 05:00:03 PDT
