spoel at xray.bmc.uu.se
Mon May 24 15:02:06 CEST 2004
On Mon, 2004-05-24 at 12:39, Henrik Rundgren wrote:
> I just want to point out a difference that i noticed between 3.2 and 3.1.4..
> I tried to continue an simulation that was started with 3.1.4 with
> version 3.2.1..
> and it crashed...
> What I had to do was to decrease the time step to 1 fs... (this is using
> FF OPLS) from 2 fs when using 3.1.4.
> Other than that, all is exact the same!!!
have you tried running a gmxcheck on the two tpr files, to compare
> Any ideas....?
> integrator = md
> dt = 0.001
> coulombtype = PME
> DispCorr = no
> pme_order = 4
> ewald_rtol = 1e-05
> ewald_geometry = 3d
> tcoupl = nose-hoover
> Pcoupl = no
> annealing = no
> constraints = none
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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