On Sat, Jan 6, 2018 at 12:18 AM, Jason Swails <jason.swails.gmail.com>
wrote:
>
>
> On Wed, Jan 3, 2018 at 11:49 AM, Crystal Vander Zanden <
> cvanderzanden.unm.edu> wrote:
>
>> Dear AMBER Community,
>>
>> I am trying to parameterize my system using AMBER force fields, and then
>> do
>> molecular dynamics with the GROMACS software. I want to use the Lipid17
>> force field, which is not build into GROMACS. Does anyone know of a way
>> to
>> do this?
>>
>
> You can write a very short Python program to do this using ParmEd. First
> thing you need to do is create your prmtop and inpcrd file using tleap.
> After that, write a script (let's call it convert.py) to do this.
> convert.py will look like this:
>
> import parmed as pmd
> parm = pmd.load_file('name-of-your.prmtop', 'name-of-your.inpcrd')
> parm.save('gromacs.top')
> parm.save('gromacs.gro')
>
> Then run that program using the command
>
> amber.pything convert.py
>
amber.python convert.py
typos... :-[
--
Jason M. Swails
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Received on Fri Jan 05 2018 - 21:30:02 PST
