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:
http://www.gromacs.org/Documentation/Errors#Invalid_order_for_directive_defaults
-Justin
--
Sagar H. Barage
sagarbar...@gmail.com <mailto:sagarbar...@gmail.com>
--
========================================
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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