[gmx-developers] edsam.c

David van der Spoel spoel at xray.bmc.uu.se
Fri Sep 5 20:48:29 CEST 2008


edsam.c uses a math function called finite(x) which tests whether 
coordinates are not infinity. This function is not available everywhere 
and should be replaced by something else.

However, is that test useful at all? Shouldn't the test be a lot 
stricter? Like that the coordinates should be in the box?

David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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