Those are not two different commands, rather the same command with different options. If you are not familiar with the options of the command, then
mdrun -h will list them for you. Specifically, in the second instance of mdrun you get the default output file name confout.gro whereas in the first instance you have changed all the output files to be em.sometype. Peter -----Original Message----- From: [email protected] [mailto:[email protected]] On Behalf Of Neha Gupta Sent: Thursday, March 30, 2017 8:53 AM To: [email protected] Subject: [gmx-users] QUERY IN GRO FILE Hi gromacs users, I have a doubt in this command, grompp -f em.mdp -c conf.gro -p topol.top -o em mdrun -v -deffnm em These commands generate em.gro, em.tpr, em.trr, em.log file. There is another command which is mdrun -s em.tpr which generates confout.gro Does em.gro and confout.gro are one and the same? What are the technical differences? Thanks, Neha -- 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]. -- 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].
