[gmx-users] Saving PDB with Ligand from Docking

Justin A. Lemkul jalemkul at vt.edu
Fri Oct 16 02:04:55 CEST 2009

Nancy wrote:
> Hello,
> I ran a docking simulation, and I have results in .mol format, and a 
> protein (.pdb format).  I would like to save both as a single PDB file, 
> as input for Gromacs.  Please advise as to what is the best way to do this.

Try Open Babel:



> Thanks,
> Nancy
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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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