[gmx-users] g_sorient HELP!!!

Berk Hess gmx3 at hotmail.com
Wed Oct 29 10:02:01 CET 2003

>Thanks for the help.  I still get strange results for the configuration I
>described. I see a contribution at 22.5 and 139.5. I would expect 0 or 180
>and not both. What do you think is going on?

I don't understand why you get two peaks.
Or is this not with the gro file you sent before, but with a trajectory?

The contribution at 22.5 should be at 4.5, which is also the bin for 0, this 
is due to the bug I described before.
It is better to fix this bug before spending more time on interpreting 
incorrect results.

To fix the bug remove the +1 after acos(inp) on line 200 of 
and recompile.


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