[gmx-users] Intel and GNU compiler

David spoel at xray.bmc.uu.se
Wed Aug 10 08:43:38 CEST 2005

> > Topologies shall mean trajectory and end structure.
> If I use Cut-off instead of PME for coulomb (no FFT), the trajectories
> are the same.

It is actually more surprising that they are the same than that they
would be different, since small numerical differences quickly diverge.

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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