[gmx-users] suffice of position restraints

Justin Lemkul jalemkul at vt.edu
Tue Jan 15 12:04:07 CET 2013

On 1/15/13 3:28 AM, Ahmet yıldırım wrote:
> Dear users,
> I usually apply the positions restraint of 100 ps on system. Does it
> produce a problem to apply the positions restraint for long time (100 or
> 200 ps)? cant it cause strain on structure?

Unlikely.  The amount of equilibration necessary depends entirely upon the 
system.  Some of mine have used position restraints for 1 ns or more.



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


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