[gmx-users] separate equilibrium

2013-01-17 Thread fatemeh ramezani 
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?


Fatemeh Ramezani
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Re: [gmx-users] separate equilibrium

2013-01-17 Thread Justin Lemkul 



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

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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin


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