On Aug 30, 2014 12:32 PM, "Alberto Sergio Garay" <sga...@fbcb.unl.edu.ar> wrote: > > Hi all > > I'd like to count the number of bonding and non-bonding interactions in a one molecule system in vacuo, just for educational purpose. Is there any way to obtain that info in Gromacs..?
Hi, Not really - it depends on the force field and the use of constraints and doesn't mean anything anyway. But you can count the interactions yourself in the .top, or crunch the output of gmx dump. Mark > Thank you very much!! > > Sergio > > > -- > Dr. Sergio Garay > Facultad de Bioquimica y Cs. Biológicas > Universidad Nacional del Litoral > Santa Fe - Argentina > C.C. 242 - Ciudad Universitaria - C.P. S3000ZAA > Argentina > Ph. +54 (342) 4575-213 > Fax. +54 (342) 4575-221 > > > > > -- > 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.