[gmx-users] Conversion Amber to Gromacs

[p.kartheek]

ParmEd (https://parmed.github.io/ParmEd/html/parmed.html) would be the
appropriate software for converting topologies.
This is the parm.py  script I have employed, supply amber topologies
file.prmtop and file.inpcrd as input and amber.save option will give
converted gromacs topologies as output.

import parmed as pmd
#amber = pmd.load_file('prmtop', 'inpcrd')
amber = pmd.load_file('new24_ang.prmtop', 'new24_ang.inpcrd')
#save a GROMACS topology and GRO file
amber.save('new24_ang.top')
amber.save('new24_ang.gro')


----------------------------------------------
P. Kartheek,
PhD Candidate, Computational Biophysical Chemistry,
Center for Computational Natural Sciences and Bioinformatics,
International Institute of Information Technology,
Marimuthu Krishan Group,
9701577399,
kartheek.p at research.iiit.ac.in,


On Fri, Oct 20, 2017 at 10:30 PM, p.kartheek <kartheekpitta at gmail.com>
wrote:

> You can do with ParmEd
> On Oct 20, 2017 10:07 PM, "Elisa Pieri" <elisa.pieri at univ-amu.fr> wrote:
>
>> Hello GMX users/developers,
>>
>> we are trying to add the Amber lipids17 forcefield to the Amber99
>> forcefield implemented in Gromacs. We are a little bit lost on the torsion
>> parameters: how to convert the constant from Amber to Gromacs?
>>
>> Thank you in advance!
>> Elisa
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>