[gmx-users] system far from the equilibration state

[Justin Lemkul]

On 2/4/13 2:04 PM, Shima Arasteh wrote:
> Hi,
>
> I am simulating a system of peptide/membrane/water. If my system is far from the equilibration, would that be correct if I use Berendsen pressure coupling for nano seconds to do NPT equilibration and then change it to Parrinello-Rahman to get the true pressure? Anybody may suggest me please?
>

Sounds reasonable.  Berendsen is a useful method in such cases.

-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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