Dear Gromacs-users, I compiled a single and a double precision version of gromacs 4.5.4 (MPI enabled). The differences between single and double precision runs have been discussed in older threads (2005/2008) in this mailing list before. At least, I did not understand completely, which parts or calculations in an simulation are affected by my single/double precision choice. Some threads identified the equilibration step to be the most susceptible for differences. Is this true ?
With each version (single and double precision), I calculated the same simulation (same seeds). Which observables/energies/tests should I observe or conduct to find and evaluate the differences ? For my system (protein/water/lipids), I would like to find out, if the calculation intensive double precision version has advantages, which are essential for a correct simulation. Thanks for all your support, Kalavera -- Empfehlen Sie GMX DSL Ihren Freunden und Bekannten und wir belohnen Sie mit bis zu 50,- Euro! https://freundschaftswerbung.gmx.de -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
