Hello Christian, thank you for providing the patch. However I wonder if there is an easier way to convert a.u to frequency - as I need to install GROMACS from the start to install the patch. One more thing, I used version 5.0, not 2019, and the patch is written for the version 2019. Thank you again,
Lalehan On Fri, Nov 29, 2019 at 7:34 PM Christian Blau <b...@kth.se> wrote: > Hello Lalehan and Justin, > > > Thanks for the suggestion! The following patch : > https://gerrit.gromacs.org/c/gromacs/+/14542 does exactly that. > > > Best, > Christian > > On 2019-11-29 14:23, Justin Lemkul wrote: > > > > > > On 11/29/19 7:18 AM, Christian Blau wrote: > >> Hello Lalehan, > >> > >> > >> a.u. stands for "arbitrary units". > >> > >> The rmsd-dist contains a histogram over the distribution of rmsd > values, you can read the a.u. as counts per > >> length-interval. > >> > > > > I would suggest that all histograms that GROMACS produces actually be > labeled reasonably in the code - using a.u. is > > itself arbitrary because it has multiple possible meanings. If it's a > raw histogram, we should be using "Frequency" > > and if normalized, "Probability." > > > > -Justin > > > -- > 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. > -- 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.
