[gmx-users] npt equilibrium

Shima Arasteh shima_arasteh2001 at yahoo.com
Tue Jan 8 06:20:19 CET 2013

I got it.
Thanks for your reply.


From: Peter Lai <pcl at uab.edu>
To: Shima Arasteh <shima_arasteh2001 at yahoo.com>; Discussion list for GROMACS users <gmx-users at gromacs.org> 
Sent: Monday, January 7, 2013 7:02 PM
Subject: Re: [gmx-users] npt equilibrium

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. 
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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