[gmx-users] Position Restraints

Justin A. Lemkul jalemkul at vt.edu
Thu Apr 26 19:38:59 CEST 2012

On 4/26/12 1:35 PM, Dariush Mohammadyani wrote:
> Dear All,
> I am using CG-MD using MARTINI forcefield. The system contains Protein and lipid
> bilayer. Although I used:
> define = -DPOSRES
> components in system were moving around and interact with each other. Then, I
> cannot do NVT or NPT equilibration.
> Could you please let me know how can I control this kind of movements?

If molecules that should be restrained are moving inappropriately, then the 
restraints are not being replied properly in the topology.  In the absence of 
more substantial information, there's nothing else that can be said.



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


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