[gmx-users] different versions of Gromacs
tsjerkw at gmail.com
Tue Sep 30 10:06:51 CEST 2008
It depends mainly on what it is you want to look at. You cannot
exclude though, that the version has an effect on your results.
Therefore you either have to do all simulations using the same
version, or you have to randomize the versions over the simulations. I
do hope that you meant to do like five simulations per system?
Otherwise you won't have statistics anyway and are likely to obtain
useless results whatsoever :) Okay, not that black and white, but
still, you have to be a bit careful when trying do do proper
comparisons. Actually, if you do like six simulations per system and
have three of each set with one version and three with the other, you
could even test for the effect of the program :p
On Tue, Sep 30, 2008 at 9:31 AM, sudheer babu <sudheer.pbm07 at gmail.com> wrote:
> Hi Users,
> I want to compare the protein results by simulating six systems in personal
> computer has Gromacs version 3.3.1, due to delay of running jobs in a single
> computer,I want to run some of my systems in another computer contain
> Gromacs version 3.3.3 but processor speed machine type everything are same
> except difference in Gromacs versions.
> 1.If I run half of jobs in another computer will it show any effect in
> 2. Is there any criteria to run the same systems in different computers?
> Any suggestions would be appreciated
> Thanks in advance.
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
3584 CH Utrecht
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