Hey :) You can use editconf -scale to scale the system to the average box size.
Cheers, Tsjerk On Jul 9, 2013 4:28 PM, "Mirco Wahab" <mirco.wa...@chemie.tu-freiberg.de> wrote: On 09.07.2013 16:11, Neha wrote: > > I had a question about trjconv. After one of my simulations has... You could dump many structures from the last part of the trajectory, and: - take one structure that has all box vectors almost at, but *below* your target size, - edit the bottom line of the coordinate file to the desired size, - run some steps steepest descent minimization in order to correct for some overstretched bonds of molecules crossing the PBC, - run The absolute last configuration of your run has no "specific meaning" in a statistical sense. You can use any other configuration from the equilibrium-part of the run. my € 0.02 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-... -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
