[gmx-users] Re:differences

[David van der Spoel]

On Tue, 2004-05-25 at 14:02, Henrik Rundgren wrote:
> >Hello,
> >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.
________________________________________________________________________
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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