[gmx-users] Exploding/Expanding Box on Different Versions

Dallas Warren dallas.warren at vcp.monash.edu.au
Tue Jan 27 23:01:02 CET 2004


Thank you for the reply (plus the one on the developers list)

>You didn't say, but are you using a twin range cut-off for Van der Waals
>interactions? There a bug was found not so long ago that has been fixed
>in the latest version. To be more precise one octant of the Long range
>bit was not taken into account. Energy differences are small. Another
>error could lie in the dispersion correction: is your system more than
>65000 atoms?

I am using dual cut offs and there is 63,732 atoms in the simulation.

Since 3.2 is now out I will notify the guys that run the system and get 
them to upgrade it.

Thank you.

Catch ya,

Dr. Dallas Warren
Research Fellow
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at vcp.monash.edu.au
+61 3 9903 9083
When the only tool you own is a hammer, every problem begins to resemble a nail.

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