Hi, I want to run numerous equilibrations of pure systems (i.e. numerous identical molecules in a box) and then extract multiple measurements (multiple bond angles, bond lengths, dihedrals etc.), and I will need to do this for all the molecules in the system once equilibrium is reached. Any suggestions as to the best approach to automate this information extraction please?
Thanks in advance for your help. Best regards, Robert -- 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.
