charmm restart file to NAMD

From: Giovanni Settanni (
Date: Mon Nov 17 2003 - 05:27:03 CST

I tried to convert a charmm restart file in a pair of namd restart files
(coor, vel) but it seems that different units for the velocities are
used in the two programs. Thus, by using these file as a restart, the
NAMD simulation with temperature coupling at 300K starts with an
incredibly low temperature and crashes after few steps. The simulation
does not crash if I use the same starting coor but reassign the
velocities. Any idea how to deal with that? Charmm uses the MKSA units
for the velocities, what about NAMD?

Giovanni Settanni
Caflisch's Group,
Biochemische Institut,
Universitaet Zuerich, Irchel
Winterthurerstrasse 190,
8057 Zuerich
Tel: +41 1 63 56 560
Fax: +41 1 63 56 862

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