[gmx-users] How to keep my box from exploding...

curtchr1 at iit.edu curtchr1 at iit.edu
Thu Apr 24 23:58:00 CEST 2003

I am currently trying to run a simulation in which I have four groups with
the following conditions:

temperature coupling = berendsen
ref-t = 5 5 5 5
tau-t = .1 .1 .1 .1

pressure coupling = berendsen
ref-p = 1.0 1.0 1.0 1.0 
compressibility = 4e-5 4e-5 4e-5 4e-5
tau-p = .1 .1 .1 .1

Two of the groups are two parts to a protein, one group is for the water
solvent, and the last group is for a POPC cellular membrane.  In my md run,
after a 160 steps, I get a pressure scaling warning, and then a warning
that my box is exploding.  What is the best way to deal with this problem?

Chris Curtis
Illinois Institute of Technology

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