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

[David]

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.
________________________________________________________________________
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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