Hi Teemu Thanks for your response, but -seltype is not available as a flag for gmx rdf in gromacs 5.1 documentation, nor recognizable from cmd (I gave it a try...)
-- Karozis Stelios Chemical Engineer, MSc Research Associate at EREL NCSR D- INRASTES tel: 0030 210 650 3403 e-mail: skaro...@ipta.demokritos.gr On Fri, 25 Sep 2015 11:23:39 +0300, "Teemu Murtola" <teemu.murt...@gmail.com> wrote : > Hi, > > You should use -seltype instead of -selrpos in this case. > > Best regards, > Teemu > > On Fri, Sep 25, 2015, 11:12 Stelios Karozis > <skaro...@ipta.demokritos.gr> wrote: > > > Greeting everyone, > > I strated using gromacs 5.1 and I have difficulties with gmx rdf > > command. With older version of gromacs I used -xy -rdf mol_com > > flags. As far as I can understand, the equivalent flags for > > gromacs 5.1 are -xy -selrpos mol_com but the result is not correct. > > For instance the first peak is at 0nm and not close to 0.5nm... > > I believe I am not using the right flags. > > > > Thanks in advance for your help > > > > -- > > Karozis Stelios > > Chemical Engineer, MSc > > Research Associate at EREL > > NCSR D- INRASTES > > tel: 0030 210 650 3403 > > e-mail: skaro...@ipta.demokritos.gr > > -- > > 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. -- 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.