[gmx-users] Re: displacement of drug molecule

Justin A. Lemkul jalemkul at vt.edu
Sat Nov 27 04:36:27 CET 2010

I am CC'ing the gmx-users list, as I did on the previous message, so please 
continue the discussion there.

sagar barage wrote:
> Dear sir,
>      As per your suggestion i have design position restrain file for 
> drug but the displacement is occur during position restrained MD 
> plz give me any new suggestion

If things are still moving out of place, you're still not properly using this 
position restraint file.  Make sure you're #including the .itp file properly and 
using the proper "define" statement in the .mdp file, if necessary.

If you want suggestions aside from guessing at what you should be doing, please 
include relevant sections of your .top indicating how you're applying the 
posre.itp file and your .mdp file.  Consult the following for tips on proper 
topology organization:



> -- 
> Sagar H. Barage
> sagarbarage at gmail.com <mailto:sagarbarage at gmail.com>


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


More information about the gromacs.org_gmx-users mailing list