Hi, On Wed, May 15, 2013 at 7:13 PM, [email protected] <[email protected]>wrote:
> do you know if it is possible make the bending angle calculation in the > following case? > > I have got three groups (G1, G2, G3) into a system. > I have to define the center of mass of each one. I have to calculate the > bending angle defined by vector 1 and vector 2. > vector 1: by the center of mass of G1 to the center of mass of G2.vector > 2: by the center of mass of G2 to the center of mass of G3 > > Is it possible do this calculation with gromacs? > I don't think this is easily possible with any tool in Gromacs 4.5 or 4.6. It should be possible with a work-in-progress tool in the development branch, though. If you want to give it a try, you can compile the master branch from git and check out 'gmx gangle -h'. No warranties that it works; please report any issues. Best regards, Teemu -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
