[gmx-users] gmx gangle output

Teemu Murtola teemu.murtola at gmail.com
Fri Aug 5 11:37:08 CEST 2016


and sorry for a bit late reply. How would you define an angle between two
planes to get a range from 0 to 360 degrees? For just two planes, the
natural angle is between 0 and 90. If you additionally assign a direction
for the normal vector (like gmx gangle does), then you get an angle between
two vectors which has a range of 0 to 180. There is no clear way to
generally extend the range from here, without introducing some unintuitive
behavior like jumps in the angle value for very small changes in the
relative orientation.

Best regards,

On Wed, Jul 27, 2016, 14:01 Eleanor Turpin <Eleanor.Turpin at nottingham.ac.uk>

> Hello,
> I am running simulations of a solvated drug mole and I am using gmx gangle
> to calculate the angle between two six membered rings. However, the range
> of the output is 0 to 180 degrees. Is there anyway to get the full range
> from 0 to 360? Or is there an alternative  tool I could use to measure this?
> Thanks,
> Eleanor
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