[gmx-developers] g_anaeig bug?

David van der Spoel spoel at xray.bmc.uu.se
Mon Jun 18 09:55:38 CEST 2007


I'm working on g_anaeig in order to implement entropy calculations. It 
seems that there is a bug in the program. After reading in the 
eigenvectors ad eigenvalues, the number of eigenvectors is equated to 
the number of atoms (neig1 = natoms) whereas it should be three times 
the number of atoms.

I'm not sure how serious this is, since most people look at the largest 
eigenvalues anyway, but for my analysis it gave the wrong results!

Will fix in CVS.
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
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://folding.bmc.uu.se

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