Hi Abhishek Acharya, On 06 Jan 2015, at 11:06, Abhi Acharya <abhi117acha...@gmail.com> wrote:
> Hello Gromacs users, > > I would like to use COM pulling and Enforced rotations simultaneously on a > single domain. Is it possible at all to do so? Yes, absolutely! > I tried to run an > simulation; it ran fine without errors, but analysis indicates COM pulling > may not have worked properly although the domain was rotated by the correct > angle. I used the following parameters. It does not work with all rotation potentials, only with the pivot-free and the translation-invariant ones. Here, the position of the rotational reference group is relative to the COM of the rotation group, in the other cases, it is fixed in space. > ; ENFORCED ROTATION > ; Enforced rotation: No or Yes > rotation = Yes > ; Rotation group name > rot_group0 = GD-C-alpha > ; Rotation potential. Can be iso, iso-pf, pm, pm-pf, rm, rm-pf, rm2, > rm2-pf, flex, flex-t, flex2, flex2-t > rot_type0 = flex Use flex-t instead, this should do the trick. What works with pulling: iso-pf, pm-pf, rm-pf, rm2-pf, flex-t, flex2-t Happy pulling! Carsten -- Dr. Carsten Kutzner Max Planck Institute for Biophysical Chemistry Theoretical and Computational Biophysics Am Fassberg 11, 37077 Goettingen, Germany Tel. +49-551-2012313, Fax: +49-551-2012302 http://www.mpibpc.mpg.de/grubmueller/kutzner http://www.mpibpc.mpg.de/grubmueller/sppexa -- 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.
