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

[David]

On Thu, 2003-04-24 at 23:48, curtchr1 at iit.edu wrote:
> 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?
>  
Use a longer tau-p (at least 1 ps). It's not clear here what kind of
pressure coupling you have. Isotropic or anisotropic? Pressure coupling
is system wide, not per group

> 
> Sincerely,
> Chris Curtis
> Illinois Institute of Technology
> 
> 
> 
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++