[gmx-users] coordinates of the mass center

[Mark Abraham]

Berk Hess wrote:
>  > yren at home.ipe.ac.cn wrote:
>  > > Dear GMX users:
>  > > I want to calculate the coordinates of the mass center of a protein in
>  > > pdb format. Does anyone know which function in GMX can realize this?
>  > > As far as I know, g_dist offers the distance between mass center of
>  > > two groups without provision mass center of the groups.
>  >
>  > Manual section 8.14 refers to g_coord, but that seems not to exist any
>  > more. g_traj -com will probably work if you use trjconv to convert your
>  > .pdb file to a .trr file
>  >
>  > Mark
> 
> So we should update the manual.
> 
> Note that most tools, including g_traj, can read pdb format directly,
> so no conversion is required.

Yes, of course. I was looking at the g_traj man page in Appendix D of 
the manual, and paged down too far looking for the description of the 
g_traj -f flag, and actually found that of g_velacc (which does require 
a .trr for good reason!), shrugged and didn't double check. Sorry!

Mark