[gmx-users] npt equilibrium

Peter Lai pcl at uab.edu
Mon Jan 7 16:32:52 CET 2013

Shima Arasteh <shima_arasteh2001 at yahoo.com> wrote:

>Dear Peter,
>Would you please let me know how much time approximately the system of
>protein/popc took to be npt-equilibrated sufficiently, in accordance
>with the simulation you have reported in "Beyond modeling .... " paper.
>In fact, I put the protein in popc and then ran NPT-equilibrium on it
>for 2 ns. When I go through the next step to run MD-run, I get error
>which indicates not sufficient equilibrated system.
>Thanks in advance. 
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I have never equilibrated for shorter than 10ns in a system of that size...
Sent from my Android phone with K-9 Mail. Please excuse my brevity.

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