[gmx-users] step size

David van der Spoel spoel at xray.bmc.uu.se
Tue Jan 8 10:42:27 CET 2002

On Tue, 8 Jan 2002, sadhna wrote:

>   after doing vacuum energy minimisation i get the following message
>Stepsize too small Converged to machine precision,
>but not to the requested precision (100)
>what does this mean?
This means that with single precision the required tolerance (RMSF of 100)
can not be reached. THis is usually not a problem, unless you want to do 
normal mode analysis, but then you need double precision anyway.

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://zorn.bmc.uu.se/~spoel

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