[gmx-users] Fwd: Conversion from GROMACS .top .itp to CHARMM .psf .par combo

[Michael Shirts]

Try ParmEd.

http://parmed.github.io/ParmEd/html/index.html

On Sat, May 28, 2016 at 7:57 AM, Sourav Ray <souravrayiitkgp at gmail.com> wrote:
> Hello
>
> Currently I have a combination of:
>
> 1. .pdb file (four copies of a monomer)
> 2. .itp file defining the topology of one monomer (applied on all four with
> the help of the .top file described below).
> 3. .top file listing the constituents of the entire pdb:
>
> ----------------------------------------------------------------------------------------------------------------------------------------------------------------
>
> #include "martini_v2.2P.itp"
>
> #include "Protein_A.itp"
>
> [ system ]
> ; name
> Martini system from fa_qpr.pdb
>
> [ molecules ]
> ; name        number
> Protein_A      1
> Protein_A      1
> Protein_A      1
> Protein_A      1
>
> -------------------------------------------------------------------------------------------------------------------------------------------------------------
>
> It would be really helpful if someone could refer to a software or script
> maybe that takes the .top and .itp files as input and converts them to .psf
> and .par/.prm files.
>
> Thanks and regards
> Sourav
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