rboeckm at gwdg.de
Mon Mar 25 13:39:17 CET 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
maybe that's the problem. I did in fact only change the timestep. But: how do
parameters like nstlist affect the energies at step 0? The kinetic energy at step
0 is different fot two runs starting from the same gro-file but with different
delta t. Thought these parameters were only important for later steps...
Thanks a lot,
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