[gmx-users] g_sorient HELP!!!

Ilya Chorny ichorny at maxwell.compbio.ucsf.edu
Wed Oct 29 19:28:01 CET 2003

I used the the gro files I sent before. I fixed the bug you mentioned
before but I still get two peaks.


On Wed, 2003-10-29 at 01:01, Berk Hess wrote:
> >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 
> shift
> 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 
> src/tools/g_sorient.c
> and recompile.
> Berk.
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