[gmx-users] how to make the different displacement of ligand around protein?

Justin A. Lemkul jalemkul at vt.edu
Sat May 16 01:56:25 CEST 2009

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.


> 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


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