David van der Spoel
spoel at xray.bmc.uu.se
Mon Mar 25 17:10:32 CET 2002
On Mon, 25 Mar 2002, Mehmet Suezen wrote:
>Rainer Boeckmann wrote:
>> ...and what about the energy? Restarting with a different timestep yields a
>> different kinetic energy! That was the question...
>then,..How would you determine suitable time step?
If you change the timestep, you'll get a discontinuity in the trajectory,
and in the energies.
But you were referring to different timestep giving different temperature
right? Please check that other parameters (expressed in timesteps) keep
their same value in fs, in particular nstlist (neighbourlist update).
Maybe we should change these variables to time instead of steps...
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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