David L. Bostick
dbostick at physics.unc.edu
Mon Mar 25 14:48:43 CET 2002
I have gotten the same thing before when changing from 2fs timesteps to
.1fs timesteps for 1 ps and then back to 2fs timesteps. Everything went
nuts.. the pressure, box size, and temperature increased. It took about
300 ps for the system to recover after switching back to 2 fs.
David Bostick Office: 262 Venable Hall
Dept. of Physics and Astronomy Phone: (919)962-0165
Program in Molecular and Cellular Biophysics
CB #3255 Phillips Hall dbostick at physics.unc.edu
Chapel Hill, NC 27599 http://www.unc.edu/~dbostick
On Mon, 25 Mar 2002, David van der Spoel wrote:
> 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...
> >> rainer
> >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...
> Groeten, David.
> 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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