[gmx-users] Demo not working?

abelius abelius at gmail.com
Wed Aug 24 13:49:02 CEST 2005


I tried running the demo shipped with gromacs for 1ns. At first the 
trajectory looks fine but after about 500 ps the peptide starts bouncing 
around the box. At around 900ps it even leaves the box for a short 
period of time. The only thing I've changed in the setup was the number 
of steps. Does anyone have an idea what is going wrong ?

thnx ,

Abel Jonckheer 

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