Dear Jason,
Thanks! I updated to AmberTools15 and it worked like a charm! It seems that the parmed.py in AmberTools14 does not support "-c" argument.
Best wishes,
Xing
On 06/18/2015 12:18 PM, Jason Swails wrote:
> 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
>
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Received on Thu Jun 18 2015 - 14:30:03 PDT
