> Subject: Re: [gmx-users] Potential energy of each atom > Message-ID: <56eba4a9.8020...@xray.bmc.uu.se> > Content-Type: text/plain; charset=UTF-8; format=flowed > > On 18/03/16 03:40, ??? wrote: > > Dear all, > > > > Could anyone tell me how can I output potential energy of each atom > > from a trajectory file? > > > What does that mean?
Like the command in LAMMPS, "compute pe/atom", I want to display the potential energy of each atom in simulation system. is it possible in gromacs? > > If you have a Na+ and a Cl- in the gas phase Gromacs can compute Coulomb > energy and Lennard Jones energy. But how would you partition that over > atoms? > > > > > All the best, > > > > Zhengcai > > > > Iggcas, CAS > > > > > > > -- > David van der Spoel, Ph.D., Professor of Biology > Dept. of Cell & Molec. Biol., Uppsala University. > Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. > sp...@xray.bmc.uu.se http://folding.bmc.uu.se > > -- 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.
