gk237 at cam.ac.uk
Tue May 6 20:40:01 CEST 2003
i implemented a small piece of code that calculates torsion angles of a
non-protein molecule ( small simple switterion e.g. OOC-C-C-C-C-C-C-NH3
). Due to some statistical analysis that we undergo, we need those
angles in every single step and on the fly. I would like though to check
them with Gromacs.
I was trying to use g_dih , g_angle and g_sgangle to compute the torsion
of e.g O-C----C-C from the appropriate index file but i the averages
and distributions which is of no use to me.
How can i compute a specific torsion (dihedral) at every step?
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