Thank you Mark and Erik, Van On Wednesday, 23 September 2015, Mark Abraham <mark.j.abra...@gmail.com> wrote:
> Hi, > > On Tue, Sep 22, 2015 at 5:47 PM Cuong Nguyen <nvcuon...@gmail.com > <javascript:;>> wrote: > > > Dear Gromacs users, > > > > I would like to work out the energy (total and kinetic) as a function of > > the distance from the center of mass of a droplet. However, using > g_energy > > just gave me the values as a function of time. Could anyone tell me the > way > > to get the distance dependent values? > > > > First, you'd have to record them. mdrun doesn't work by first evaluating a > giant matrix of per-anything energies, and then adding them up. You can use > energy groups to break down the short-ranged non-bonded component of the > potential energy into intra- and inter-group terms, but you can only have > 256 of them, and only with the group scheme, and only if you're not > concerned about diffusion (or are prepared to use dynamic selections and > mdrun -rerun creatively). And the work you have to put in to get that out > is not really worth thinking about unless you know exactly what you're > going to learn from the result. > > Mark > -- > 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 <javascript:;>. > -- Cuong Van Nguyen (PhD Student) Department of Chemical Engineering Curtin University, Western Australia Tel. (+61) 45 221 3981 -- 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.
