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

Sourav Ray souravrayiitkgp at gmail.com
Sat May 28 15:57:06 CEST 2016


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

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