[gmx-users] restraining the ligand.

Justin A. Lemkul jalemkul at vt.edu
Sat Nov 19 17:59:42 CET 2011

ibi2010004 at iiita.ac.in wrote:
> Hello gmx_users,
> I have a query.I generated my ligand topology from swissparam using charmm
> forcefields.Later in the tutorial after minimization step,You have
> mentioned of program genrestr to restrain the ligand.
> Is it applicable to all other methods that are not following prodrg
> software.If not,then we have to change it directly in topology file?

The methodology in the tutorial can be applied to any system.  It is not 
PRODRG-specific and hopefully I have not given the impression that it should be.



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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