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. Regards M. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
