[gmx-users] compressibility chloroform?

Peter Zoon zoon at science.uva.nl
Wed Mar 17 16:27:00 CET 2004

Dear gmx-users,

I'm running a simulation of a rotaxane in acteonitrile everything 
works out fine, but when I change to chloroform (I downloaded the 
files from gromacs website) the simulation crashes almost instantly. 
The pressure scaling exceeds 1%..

The compressibilty is set to 4.5e-5 is this also correct for chloroform?

If this is the correct, does anyone has suggestions why this 
simulation crashes immediately and the one with MeCN are running just 


More information about the gromacs.org_gmx-users mailing list