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

[Justin Lemkul]

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.

http://www.gromacs.org/Documentation/File_Formats/.itp_File

There are lots of ways to create coordinate files:

http://www.gromacs.org/Documentation/File_Formats/Coordinate_File#Sources

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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