[gmx-users] timestep (2)

[Rainer Boeckmann]

hi again,

I used now a small test system consisting of approx. 2.600 (spc)water molecules
at a temperature of 300K, pressure 1bar. Restarting from the gro-file after a
short equilibration period (with delta t=2fs) with a delta t of 2fs and 0.5 fs,
respectively, results in a temperature increase of about 2K for the smaller time
step.

Best regards,
Rainer

--
Rainer Böckmann
Theoretical Molecular Biophysics Group
Max-Planck-Institute for Biophysical Chemistry
Am Faßberg 11
D-37077 Göttingen

Tel.: +49(551)201-1141, Fax.: +49(551)201-1089
email: rboeckm at gwdg.de


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