The final structure at the end of a production MD is actually simply the structure of the system at that moment in simulation time. You need to analyse the system over the appropriate trajectory time frame to gain the information you are looking for.
Check http://manual.gromacs.org/current/reference-manual/analysis.html to see what is available within GROMACS that might be appropriate. If you can't find what you want there, then there are other MDS analysis packages around. Catch ya, Dr. Dallas Warren Drug Delivery, Disposition and Dynamics Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3052 dallas.war...@monash.edu --------------------------------- When the only tool you own is a hammer, every problem begins to resemble a nail. On Fri, 5 Apr 2019 at 13:23, Neena Susan Eappen < neena.susaneap...@mail.utoronto.ca> wrote: > Hello gromacs users, > > Since the final structure obtained after production MD run is the average > structure, how to extract out the lowest energy structure? > > Thank you for sharing your knowledge, > Neena > -- > 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.