Re: [AMBER] Trying to use AMBER parameters in GROMACS

From: Jason Swails <>
Date: Sat, 6 Jan 2018 00:18:04 -0500

On Wed, Jan 3, 2018 at 11:49 AM, Crystal Vander Zanden <> 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 to do this. will look like this:

import parmed as pmd
parm = pmd.load_file('name-of-your.prmtop', 'name-of-your.inpcrd')​'')'gromacs.gro')

Then run that program using the command


Then use GROMACS from there.


Jason M. Swails
AMBER mailing list
Received on Fri Jan 05 2018 - 21:30:01 PST
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