Chih-Ying Lin wrote:
Hi
how to make the different and specific displacement of ligand around
protein with GROMACS?
Use editconf: place the protein and ligand in a box of the same dimensions.
Specify the center for each molecule, and concatenate the ligand and protein
.gro files.
-Justin
i only know how to make the ligand randomly displaced around protein.
Thank you
Lin
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
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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