[gmx-users] Gromacs insatallation on centos 6

Mirco Wahab mirco.wahab at chemie.tu-freiberg.de
Thu Feb 20 13:32:42 CET 2014

On 20.02.2014 12:40, Archana Sonawani-Jagtap wrote:
> I have done most of the simulations using this version. However, I had
> to format my PC and have centos 6. Does it matter a lot if I compare
> simulations run using different versions of gromacs for publication.

There is always a non-zero probability that changes in
the implementations in new versions may lead to
significantly different results when using force
fields parametrized "around problems" of older versions.

I can remember one case discussed in this group a while ago:
simulation of a DPPC lipid layer in the liquid phase in 4.0.4
resulted in a gel phase (at same temperature, same parameters)
with 4.5.x/4.6.x (I'm not sure about the correct version
numbers but you get the point).

If you "compare across different gromacs versions" then
you should be *absolutely sure* that your results of
significance don't differ accross versions. Otherwise,
you have a small, but existing chance to get wrong results
and end up with wrong conclusions.



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