[gmx-users] Regarding position restraining in nvt.mdp and npt.mdp files
mark.j.abraham at gmail.com
Mon Sep 4 08:27:43 CEST 2017
See http://www.gromacs.org/Documentation/How-tos/Position_Restraints. And
do manage the spelling of the abbreviation correctly!
On Mon, 4 Sep 2017 06:27 Dilip H N <cy16f01.dilip at nitk.edu.in> wrote:
> I am running a peptide simulation, i have done an energy minimization , now
> going to do nvt/npt simulation...
> My doubts are:-
> 1] Why is the position restrained (-DPORSE)in the nvt/npt mdp files..??
> 2] If i remove the -DPORSE than i can see the molecules moving , but with
> option -DPORSE, the molecules have restricted movement...
> So, Doesn't it affect the Dynamics of the system..?? Is there any
> consequences of it..??
> What is the significance of keeping the -DPORSE option..??
> Any suggestions..?? or references from where i can get knowledge about
> Thank you...
> With Best Regards,
> Ph.D Student
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