[gmx-users] Regarding position restraining in nvt.mdp and npt.mdp files

Dilip H N cy16f01.dilip at nitk.edu.in
Mon Sep 4 06:26:55 CEST 2017

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 it...

Thank you...

With Best Regards,

Ph.D Student

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