From: Bjoern Olausson (namdlist_at_googlemail.com)
Date: Fri Jul 08 2011 - 06:30:09 CDT
On Friday 08 July 2011 12:44:50 Molecular Dynamics wrote:
> Dear Namd users,
> I have run a 30 ns md simulation at 300 K in NVT using langevin method.
> After the simulation I made a plot for temperature-TS with NAMDplot in
> VMD. But I saw that temperature was fixed above 300 K . What is the reason
> for this ?
> Please examine the graph of temperature-TS and the main parts of conf file
> from the link below
Looks like the mean is of by ~10 K. Looks pretty much to me.
For my simulations the mean is pretty close to the set temperature.
MIN: 199.2046 @1100
Max: 304.8586 @332100
To counteract your Problem I would suggest to increase the friction (Langevin
damping coefficient) to something around 5/ps or at least 2/ps instead of
You might want to make yourself a bit more familiar what the "Langevin damping
coefficient" does before choosing a value.
-- Bjoern Olausson Martin-Luther-Universitšt Halle-Wittenberg Fachbereich Biochemie/Biotechnologie Kurt-Mothes-Str. 3 06120 Halle/Saale Phone: +49-345-55-24942
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