[gmx-users] clarification of equation 4.65

Mark Abraham mark.j.abraham at gmail.com
Thu Jun 27 22:14:08 CEST 2013

Seems plausible, but someone would have to double-check the trig. Or
make a test case where theta is 0, and then see whether C4 changes the
potential in a rerun (should be minus) or not (not). Code's in


On Thu, Jun 27, 2013 at 8:46 PM, Christopher Neale
<chris.neale at mail.utoronto.ca> wrote:
> Dear Users:
> can anybody confirm that there is a mistake in equation 4.65 on page 82 of the manual for version 4.6.1?
> Specifically, I think that the final term should be C4*(1-cos(4*theta)) and not C4*(1+cos(4*theta)) where the difference is the sign of the cosine term ?
> Thank you,
> Chris.
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> * Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

More information about the gromacs.org_gmx-users mailing list