[gmx-users] trans fraction of dihedral angles
spoel at xray.bmc.uu.se
Wed Feb 25 17:17:01 CET 2004
On Wed, 2004-02-25 at 17:08, Milan Melichercik wrote:
> I want calculate the trans fraction of dihedral angles. I found, g_angle can
> compute this, but when I run g_angle with parameter '-of', it writed:
> "Warning: calculating fractions as defined in this program
> makes sense for Ryckaert Bellemans dihs. only. Ignoring -of". But in the
> manual is that this parameter can be computed only for dihedral angles. So I
> don't know now.
Just make a distribution plot and determine the fraction from that.
since the distribution is continuous it involves a definition of what is
> Thanks for help.
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David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
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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