Hi,
On Tue, Feb 4, 2020 at 9:19 AM RAHUL SURESH <drrahulsur...@gmail.com> wrote: > Hi Users. > > I am simulating a nanotube in water medium. The nanotube is aligned to the > center of the box using gmx editconfig and solvate. But I want to remove > the water molecules within the nanotube. How do I compute this ? > > I understand that you do not want the water molecules inside the nanotube. To get a starting configuration with no water in nanotube you could 1) generate a index file with a group containing all atoms expect water molecules inside the nanotube. To do that use gmx select (for the synthax look at http://manual.gromacs.org/documentation/current/onlinehelp/selections.html) 2) generate a gro file (gmx editconf) selecting the desired group Best regards Alessandra > Thank you > > -- > *Regards,* > *Rahul * > -- > 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.