[gmx-users] Charmm to gromacs conversion for lipids

Venkat Reddy venkat4bt at gmail.com
Wed Nov 5 10:31:10 CET 2014

Dear all,
I have a new lipid molecule and I want to simulate it using charmm36
forcefield. I have generated .str file using *paramchem* server and then
using the following command, I got the itp file.

./cgenff_charmm2gmx.py COL COL.mol2 COL.str charmm36.ff

Is this a reasonable approach for generating gromacs topology for a lipid
molecule? If I change the atom types in the generated itp file to lipid
atom types described in lipids.rtp, is it appropriate?

Thank you for your time

With Best Wishes
Venkat Reddy Chirasani
PhD student
Laboratory of Computational Biophysics
Department of Biotechnology
IIT Madras

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