[gmx-users] oplsff- need of gro and itp file -reg

Justin Lemkul jalemkul at vt.edu
Thu Dec 6 14:59:48 CET 2012

On 12/6/12 7:06 AM, venkatesh s wrote:
> Respected gromacs people's,
> for protein and ligand complex i want use opls ff, here found mktop for
> ligand (external tool in gromacs web-page) but it only provide topology
> file only,my question is were i will get the .gro file and .itp file ?

If the program provides you with a topology, then you already have an .itp file.


There are lots of ways to create coordinate files:




Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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