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

[Sourav Ray]

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 ]
; namenumber
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
-- 
Gromacs Users mailing list

* Please search the archive at 
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!

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