AMBER Archive (2002)

Subject: Maxwell Boltzmann Distribution

From: Stéphane Teletchéa (steletch_at_biomedicale.univ-paris5.fr)
Date: Thu Jan 17 2002 - 08:48:02 CST

In sander_classic there was an option called NTT=-1, which allowed to
redistribute the velocitites from a Maxwell Boltzmann distribution.
Is there a way to reproduce such redistribution with sander ?
I tried to use ntx=1 and tempi=300.0 to force the redistribution at 300K of
a previous restart file ( with coordinates, velocities and box info), but it
didn't worked. I tried to use NTP or NVT, even by providing only the
coordinates, but nothing worked. (the ouput restart has *** *** instead of
the coordinates).
Am i missing something ?

Stef 

-- 
*~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~*
Teletchéa Stéphane - CNRS UMR 8601
Lab. de chimie et biochimie pharmacologiques et toxicologiques
45 rue des Saints-Peres 75270 Paris cedex 06
tel : (33) - 1 42 86 20 86 - fax : (33) - 1 42 86 83 87
mél : steletch_at_biomedicale.univ-paris5.fr
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