[gmx-users] pressure scaling warning

David van der Spoel spoel at xray.bmc.uu.se
Tue Oct 8 18:01:32 CEST 2002

On Tue, 8 Oct 2002, giacomo de mori wrote:

>Hi all!
>I'm running a simulation on a protein in water with PME, dt=0.005, 2 ions (CL-)
>it crashed many time, but the last time crashed with this error:
This is usually because your system is not very well equilibrated, but
could also be beacause of your timestep of 5 fs. Try equilibrating 100 ps
with 2 fs, or use dummy particles for your protein. Alternatively make the
pressure scaling time tau_p longer.

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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