Hi, On Tue, Feb 4, 2020 at 11:14 AM <ric.co...@gmail.com> wrote:
> Dear all, > > > > I have recently upgrade my Gromacs to the 2019 version from the 5.0.4 > > and I found out that now that while I'm trying to use a .sh, as I was > > doing in the version 5.0.4, now I'm receiving back an error since the > > syntax is wrong. I'm wondering if someone could please help me. > > > > > > This is an example of a line I have been using on Gromacs 5.0.4:" echo "10" > "12" | gmx rdf -f box_tot -s box-npt -n box -o Mol1 &" > > and this is the error message I'm receiving from Gromacs: "Error in user > input: Invalid selection '10 12 ' Near '12' syntax error > > You could use the option -ref and -sel (see http://manual.gromacs.org/documentation/current/onlinehelp/gmx-rdf.html?highlight=gmx%20rdf ) In your case the command will be gmx rdf -f box_tot -s box-npt -n box -ref 10 -sel 12 -o Mol1 Best regards Alessandra > > Regards, > > Riccardo > > > > -- > 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.