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
--
========================================
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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