David van der Spoel
spoel at xray.bmc.uu.se
Wed May 26 10:59:37 CEST 2004
On Tue, 2004-05-25 at 14:02, 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 created the continuation tpr with tpbconv? If so, can you send
it to me? (not to the list)
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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