On Thu, Jun 18, 2015 at 9:35 AM, Yin, Xing <xing.yin.mssm.edu> wrote:
> Dear Developers and Users,
>
> Is there way to recover force field files from the built .prmtop and
> .inpcrd files? I want to make some minor modifications (just to mutate
> several amino acid) to an existing model but it's built by
> someone else and I only have input files for simulations.
>
​Indeed there is. ParmEd can do this.
parmed.py -p your.prmtop -c your.inpcrd << EOF
writeFrcmod your.frcmod
writeOFF your.lib
EOF
The above command will generate your.frcmod and your.lib with all of the
Amber parameters and residues defined in a library file.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu Jun 18 2015 - 09:30:05 PDT
