spoel at xray.bmc.uu.se
Tue May 6 22:38:01 CEST 2003
On Tue, 2003-05-06 at 20:38, Giorgos Karvounis wrote:
> Dear all,
> 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?
g_angle will do it, but just one at a time.
> thank you
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Dr. David van der Spoel, Dept. of Cell and Molecular Biology
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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