ichorny at maxwell.compbio.ucsf.edu
Fri Oct 24 01:29:00 CEST 2003
How does one compile just the tools like g_sas or g_sorient?
On Wed, 2003-10-22 at 12:53, Ilya Chorny wrote:
> I am trying to use g_sorient to calculate the solvent orientation around
> my solute. To test g_sorient I created a gro file the has one Atom and
> one H2O molecule in the following orientation.
> A --- O
> When I look at the output files for I see a distribution for theta 1
> peaked at 90 degrees and a distribution for theta 2 peaked at 90
> degrees. Three question: 1.) Why do I see a distribution? I would expect
> only one point. 2.) Why is theta 1 peaked at 90 degrees? Based on the
> definition in the manual it should be either 0 or Pi. 3.) Does g_sorient
> normalize the angles.
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