Hi, On Sat., 28 Mar. 2020, 04:04 Guilherme Carneiro Queiroz da Silva, < gcarnei...@pos.iq.ufrj.br> wrote:
> Hi all, > > I look on google for any answers for such question in this maillist, and I > found related questions but no final answer. > > I wish to compute the heat flux for my system using GK relations. I found > the gromacs extension force the calculation of the per atom stress ( > http://www.mdstress.org/index.php/mdstresslib/). However, it still lacks > the per atom energies. Did someone manage to extract such properties? > > I'm aware i could use enemat but had to do a large numbers of reruns in > order to cover each atom obeying the group limit of gromacs, since this > could be tedious I'm looking for other solutions. Could editing the > trajectory code in order to extract not only forces but also the energies > be the only solution? > The energies are computed as a sum over interactions and saved only in aggregate. There's no support for anything more useful than reruns with energy groups. Mark Thanks for any help, > > Guilherme Carneiro > > > mdStress.org :: MDStressLib<http://www.mdstress.org/index.php/mdstresslib/ > > > MDStress Library. MDStressLib is a standalone C++ library developed for > local stress calculations. This library can be integrated into any > molecular simulation code to compute local stress fields in 3D. > www.mdstress.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. > -- 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.