[gmx-users] NPT.mdp parameters NOTE

Peter C. Lai pcl at uab.edu
Sun Apr 10 12:02:10 CEST 2011

He told me you can use up to 0.5 in an off-list email and in fact, does so
in the KALP-15 in DPPC example...

On 2011-04-10 02:54:15AM -0500, mohsen ramezanpour wrote:
> Dear Dr.Justin
> As you have noticed in your tutorials,It is better to use Nose-Hoover for tempreture in the NPT.mdp file.
> You have used tau-t = 0.1 in most of your md.mdp files for generating npt ensemble.
> When I use a npt file with these settings,there is a Note as following:
> sorry,i can't remember the exact messge but :it says it is better to use a tau_t   20 times of another quantity,
> in my work the quantity=0.01
> When I made tau_t=0.2 there was not any Note!
> Can I ignore this Note?Is it safe continuing with the same tau_t=0.1 as you used?

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Peter C. Lai                 | University of Alabama-Birmingham
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