On 07/04/2012 08:34 PM, Mark Abraham wrote: > On 5/07/2012 10:11 AM, Jan Domanski wrote: >> (BTW, the g_rms -h mentions something about a '-debug flag' but it >> seems not to be working.) > > See manual D.1 - the -debug flag takes an argument. > Ah, I see... yes, sorry.
> > This is expected. See > http://www.gromacs.org/Documentation/Floating_Point_Arithmetic. Mass > weighting changes the manner in which round-off error accumulates. > Double precision is less affected by this. Your g_rms is single > precision, and apparently MDAnalysis is double. > Alright, thanks! Jan -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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
