Hi, Yeah, both confout.gro and em.gro are same for the same tpr input file. The -deffnm flag is to indicate the names you want to give to your output files. Incase the -deffnm flag is missing GROMACS gives default names.
Regards, Amit Behera REsearch Scholar, IISc, Bangalore. > ------------------------------ > > Message: 3 > Date: Thu, 30 Mar 2017 11:23:03 +0530 > From: Neha Gupta <[email protected]> > To: [email protected] > Subject: [gmx-users] QUERY IN GRO FILE > Message-ID: > <canoqod4kpuznconja-jxmzkjqv7bv82qrxbmkm1izmc7rvd...@mail.gmail.com> > Content-Type: text/plain; charset=UTF-8 > > Hi gromacs users, > > > I have a doubt in this command, > > grompp -f em.mdp -c conf.gro -p topol.top -o em the output file from grompp command should be tpr. so it should be " -o em.tpr" because mdrun will take that tpr file as input. > 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].
