[gmx-users] position / distance restraint involving more than one molecule

Justin Lemkul jalemkul at vt.edu
Tue Nov 13 16:02:41 CET 2012

On 11/13/12 9:59 AM, Dr. Vitaly Chaban wrote:
> Dear All -
> Is it possible in the current gromacs to apply position restraints NOT
> in respect to the initial position of the particle, but in respect to
> an explicitly specified position within a box, such as (0,0,0) or
> (LBOX/2, LBOX/2, LBOX/2).
> Perhaps, some wise tricks exist...

Indeed, per grompp -h:

"When using position restraints a file with restraint coordinates can be
supplied with -r, otherwise restraining will be done with respect to the
conformation from the -c option."



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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