[gmx-users] gmx gangle output

[Teemu Murtola]

Hi,

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,
Teemu

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

> 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
>
>
>
>
> This message and any attachment are intended solely for the addressee
> and may contain confidential information. If you have received this
> message in error, please send it back to me, and immediately delete it.
>
> Please do not use, copy or disclose the information contained in this
> message or in any attachment.  Any views or opinions expressed by the
> author of this email do not necessarily reflect the views of the
> University of Nottingham.
>
> This message has been checked for viruses but the contents of an
> attachment may still contain software viruses which could damage your
> computer system, you are advised to perform your own checks. Email
> communications with the University of Nottingham may be monitored as
> permitted by UK legislation.
>
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>