[gmx-users] Ewald summation: segmentation fault!

[Bert de Groot]

Hi,

I'd be surprised if your system would run. You have opposite charges
and no vdw parameters, ie the particles can approach each other to
zero distance very rapidly, causing the electrostatic energy (and forces)
to explode. Strange that you don't run into this problem with PME or PPPM
though...


Bert

____________________________________________________________________________
Dr. Bert de Groot

Max Planck Institute for Biophysical Chemistry
Theoretical molecular biophysics group
Am Fassberg 11 
37077 Goettingen, Germany

tel: +49-551-2011306, fax: +49-551-2011089

email: bgroot at gwdg.de
http://www.mpibpc.gwdg.de/abteilungen/071/bgroot
____________________________________________________________________________