[gmx-users] Distance restraints
jalemkul at vt.edu
Thu Feb 14 15:03:23 CET 2013
On 2/14/13 8:35 AM, Divya Sunil wrote:
> Hello all,
> I have been trying to apply distance restraints on my protein. I prepared
> distance restrains using make index and added to topology file. I did it
> just after executing pdb2gmx. Is this the correct procedure to apply
> distance restraints?
make_ndx doesn't produce restraints, but if you used an index file as input into
genrestr -disre, then that's probably correct. The disre.itp file that will be
produced will be very generic, with the same restraint distances for everything,
so that may or may not be correct for whatever it is you're trying to do. It's
easy to manually edit, of course. Bottom line is that a simple test simulation
and subsequent measurements will tell you if it is working properly.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
More information about the gromacs.org_gmx-users