Hi Christopher, You are on the right side! I mean the angle between the dipole moment vector of a molecule and a special vector (for a very simple assumption X axis for example). I found two options g_angle and g_sgangle but I think non of them can help. Are there any other commands to use? thank you!
On Fri, Feb 13, 2015 at 8:18 AM, Christopher Neale < chris.ne...@alum.utoronto.ca> wrote: > How does one compute the angle between a vector and a molecule? I think > you need to define your goal more completely. > > ________________________________________ > From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se < > gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of Maryam > Kowsar <maryam.kow...@gmail.com> > Sent: 12 February 2015 23:45 > To: gromacs.org_gmx-users@maillist.sys.kth.se > Subject: [gmx-users] Fwd: how to calculate angles (molecules directions) > > ---------- Forwarded message ---------- > From: Maryam Kowsar <maryam.kow...@gmail.com> > Date: Fri, Feb 13, 2015 at 12:14 AM > Subject: how to calculate angles (molecules directions) > To: gromacs.org_gmx-users@maillist.sys.kth.se > > > Dear users, > Is there a way in GROMACS to calculate the angle of each molecule with a > specified vector in each step? > Thank you in advance. > Regards, > --Maryam > -- > 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. > -- 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.
