Hi, On Wed, 24 Jul 2019 at 21:33, Kenneth Huang <[email protected]> wrote:
> Hi Mark, > > > Thanks for the reply- I guessed a number of things had changed in the last > decade, but wasn't sure if it was even salvageable as a comparison point > anymore. > > > Out of curiosity, could you elaborate on what sort of measurements I could > make to scale the difference? Since I don’t have a run with the older > version, wouldn’t anything I measure reflect the current version? I imagine > it can't be as simple as adjusting the cutoffs in the electrostatics. The cutoff determines the shift, which is the same quantity on *each* interaction. So as I said, you could measure the shift applicable in your case (from the value of the Coulomb interaction at the cutoff), and estimate the number of interactions of each kind of charge-charge pair to which it applies, to see if the difference is plausible. But I don't see that as a useful way of assessing whether the modern code can reproduce the intended observables, which don't relate to the absolute energies. Mark -- 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 [email protected].
