You could use a sed command in your script to replace that line, something like sed "s/original expression/new expression/" filename -i But it depends a lot on how your mdp file is formatted in terms of spaces and tabs.
Hope it helps, On Thu, 7 Mar 2019, 12:14 Amin Rouy, <[email protected]> wrote: > Hi > > I would like to change the temperature of the simulation (NPT.mdp) inside > my bash script, any one has idea? > thanks > -- > 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].
