[gmx-users] rotacf in Gromacs 5.1 gives unexpected results

Ramon Crehuet rcsqtc at iqac.csic.es
Fri Nov 6 16:04:13 CET 2015


Dear all,
I al trying to reproduce the tutorial in:
https://extras.csc.fi/chem/courses/gmx2007/analysis/
When working with Gromacs 5.1, all the correlations (averaged and not averaged) 
give exactly 1.0.
When I run the same conde with Gromacs 4.6 I get the physically meaningful 
results (decaying C(t))
I compiled Gromacs 5.1 with the standard options and `make check` passed all the 
tests.
Is this a known issue? Is it a problem with my compilation? How can I check it?
Thanks in advance,
Ramon

-- 
Ramon Crehuet
Cientific Titular (Assistant Professor)
Institute of Advanced Chemistry of Catalonia
IQAC - CSIC
http://www.iqac.csic.es/qteor
https://twitter.com/rcrehuet
http://ramoncrehuet.wordpress.com/
Tel. +34 934006116
Jordi Girona 18-26
08034 Barcelona (Spain)



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