On Mon, Mar 4, 2019 at 3:44 PM Hadi Rahmaninejad <ha.rahmaani.gmail.com>
wrote:
> Hi,
>
> That is not giving the forcfield file, it is just giving topology and
> coordinates files in amber. However I need to have forcefield file
> (.frcmod) and library file (.lib or .prep). The reason is that I am going
> to change my structure and then prepare top and crd files in tleap. Do you
> know any way for that?
>
In general tleap doesn't support all of the functional forms used by the
CHARMM force field, so what you're trying to do cannot be done currently.
The only way to use the CHARMM force field in Amber is to use CHARMM tools
to generate a PSF file, and then use chamber to convert that file (along
with a coordinate file and CHARMM parameter files) into a prmtop that Amber
can use.
HTH,
Jason
--
Jason M. Swails
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Received on Tue Mar 05 2019 - 15:30:05 PST
