[gmx-users] reg centre of mass in SMD

Justin A. Lemkul jalemkul at vt.edu
Thu May 19 13:23:31 CEST 2011

vidhya sankar wrote:
> Thank you Dr Justinj,
>                                 To do SMD should i create centre of mass 
> of my reference (protein) and pull group (ligand)? if i  need to create ,
> which tool of gromacs generate to be used .?
> How to include this center of mass in SMD  .mdp files

None of this is necessary.  Gromacs does all COM calculations internally.



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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