[gmx-developers] [Fwd: coulomb SR in 3.3cvs]

David spoel at xray.bmc.uu.se
Mon Jul 18 21:34:37 CEST 2005

On Mon, 2005-07-18 at 20:13 +0200, Michel Cuendet wrote:
> Hi David,
> >Is this from the same tpr? How can the density be different?
> >
> This is from the same tpr, but it's an average over a short md run 
> (about 12 ps), for each versions. Like always, minor fluctuations are 
> expected, right? But the Coulomb energy gap is more than that...
You should only compare the first step. The virial (pressure) will tell
you whether forces are correct.

> >Did you check this:
> >http://www.gromacs.org/features/changes33.html
> >  
> >
> Yes I did. Which point are you referring to exactly ?

Could also be an earlier bug-fix in PME (not mentioned in the list), but
that wouldn't affect the SR energy.

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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