[gmx-users] step size

[David van der Spoel]

On Tue, 8 Jan 2002, sadhna wrote:

>
>hi,
>   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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