charmm restart file to NAMD

From: Giovanni Settanni (settanni_at_bioc.unizh.ch)
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
Email: settanni_at_bioc.unizh.ch

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