[gmx-users] question regarding restraints

gurpreet singh gps.iitm at gmail.com
Sat Jul 21 15:20:16 CEST 2007

Hello users

I am using the gromacs 3.3 with 43a1 force field.
I am using a restraint force of 50 intially during the beginning of protein
simulation in water, even after such a high value of restraint force i can
see some major deviations in my structure during the simulation.

My doubt is that since i am applying enough restrain force on the protein it
should not deviate at all from its native conformation.
I want to know is this the usual behavior in gromacs or i am making some
mistake in  applying restrain.

I am using a posre.itp file using define = -dposre in the .mdp file for
applying the restraining force.

With regards
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