[gmx-users] g_anaeig, entropy

[David van der Spoel]

On 2014-01-08 17:25, Yulian wrote:
> Dear Gromacs users,
>
> There is a problem with entropy calculations with g_anaeig.
>
> I try to calculate entropy using this:
>
> g_anaeig -v eigenvec.trr -entropy
SO if you do

g_anaeig -v eigenvec.trr -entropy
or
g_anaeig -v `pwd`/eigenvec.trr -entropy
you get a different result? that seems hard to believe unless there is a 
random number generator at work, which there shouldn't be in this case.

If it is reproducible please post a redmine report.

>
> But result (entropy value) is not the same if I just give the name of file
> or give the whole pass to the file.
> The result is also different If I run this command from different work
> stations.
>
> I use gromacs-4.5.6.
>
> I already asked this question before but it seems that nobody knew how to
> deal with it. Or maybe I miss something in previous discussions?
> Should I consider this effect as a gromacs bag?
>
> Thank you for any help
>
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> --
> View this message in context: http://gromacs.5086.x6.nabble.com/g-anaeig-entropy-tp5013649.html
> Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
>


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