Thanks, sure I'll try it
2014-02-04 ABEL Stephane 175950 <stephane.a...@cea.fr>: > hello, > > In our group, we have developed a tool called "trjVoronoi" that computes > the molecular volume (i.e. Voronoi Volume) and the associated surfaces) of > the whole cell and each molecular components from MD trajectories generated > with GROMACS or NAMD. > > You can download it here: > https://sites.google.com/a/electrostatics.fr/trjvoronoi/home > > HTH > > Stéphane > > ------------------------------ > > Message: 5 > Date: Tue, 4 Feb 2014 14:52:59 +0400 > From: ?????? ?????? <gontc...@gmail.com> > To: Discussion list for GROMACS users <gmx-us...@gromacs.org> > Subject: [gmx-users] Molecular volume from trajectory > Message-ID: > < > cacfscuzft7-456vfxzivfv3wh5wwraqolyg3uuhherhkmbv...@mail.gmail.com> > Content-Type: text/plain; charset=UTF-8 > > Hi all > Is there a tool to calculate molecular volume for a whole MD trajectory? > I.e. I'd like to see how does the molecule changes its volume during MD. > I know that there are many external tools for this purpose, but maybe I'm > wrong and GROMACS already has something for that? > Thanks in advance > -- > Andrew Gonchar > ?????? ?????? > > -- > 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. > -- Andrew Gonchar Андрей Гончар -- 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.
