Re: Conversion from GROMACS .top .itp to CHARMM .psf .par combo

From: Roshan Shrestha (roshanpra_at_gmail.com)
Date: Sat May 28 2016 - 10:04:08 CDT

I am not sure about the conversion since both are different entities.
On 28 May 2016 8:47 pm, "Sourav Ray" <souravray90_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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