Re: NVE ENSEMBLE

From: Vlad Cojocaru (Vlad.Cojocaru_at_eml-r.villa-bosch.de)
Date: Fri May 16 2008 - 03:36:38 CDT

Dear Samuel,

Your question has very little if nothing to do with VMD. So, maybe best
is if you would post your question only to the list that is relevant (in
this case nmad-l). I have used this cross posting myself and I know its
not a good idea. And especially in your case since your question is a
clear NAMD question.

Now, to answer your question, if you switch off T and P control you
should get NVE. However, you'll notice some drift in the total energy
and in the temperature. These issues have been discussed here before so
please check the archive. If you want to reassign velocities during the
run, the only thing you have to do is to restart your simulation every n
steps using the "temperature" keyword instead of "velocities
(binvelocities). However, I am not sure if rescaling the velocities
would not alter the NVE ensemble (maybe somebody else what to comment here)

Best
vlad

Semorale wrote:
> Hello!!!
>
> In order to run a NVE ensemble with temperature reassignment with
> NAMD, I would like to know if someone can tell me about any NVE
> configuration files to get me started.
> On the other hand, only by removing the temperature and pressure
> control, the ensemble becomes NVE? .. Is not it necessary to add any
> other parameters? ... If I delete the temperature control, do likewise
> is possible to gradually the temperature reassignment ?
>
> Thank you very much for you the grat help!!
>
> Samuel.
>

-- 
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