[gmx-users] separate equilibrium

Justin Lemkul jalemkul at vt.edu
Thu Jan 17 11:40:33 CET 2013

On 1/17/13 4:41 AM, fatemeh ramezani wrote:
> hi
> I'm simulating gold nanoparticle interaction with amino acids.
> I would like first equilibrate the nanoparticle and freeze it. Then I equilibrate protein .Meaning that I want equilibrate them  separatelywhile both of them are in one box full of water. And after equilibrium phase I start simulation of  them. How can I do this?

Apply freezegrps or position restraints to whatever you want to hold fixed.



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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