[gmx-users] reg centre of mass in SMD

[Justin A. Lemkul]

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

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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