On 23/09/2011 10:19 AM, Víctor Bahamonde wrote:
Hello gmx users
I have a question related to gromacs compilation
in the same machine, are there any difference in the result of MD
when I compile the same version of gromacs but with diferent version
of gcc?
Yes, MD systems are chaotic. The tiniest differences in the executable
will cause trajectories from the same starting point to diverge. They're
sampling the same ensemble, i.e. within the limits of the model being
used, but they don't necessarily reproduce each other.
also, gcc 4.1.x still broken?
It is thought that some 4.1.x version is broken for GROMACS.
Mark
I use Debian 5 and Debian 6 on amd phenom II quad core.
Thanks in advance.
/Víctor E. Bahamonde Padilla
Laboratorio de Fisicoquímica Molecular
Departamento de Química
Facultad de Ciencias
Universidad de Chile
Phone: 562-978-7443
vedua...@ug.uchile.cl/
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