[gmx-users] g_sorient HELP!!!
ichorny at maxwell.compbio.ucsf.edu
Wed Oct 29 19:44:00 CET 2003
If I put the water molecule at a distance greater than .5 nm I still get
one peak at 135 degrees.
On Wed, 2003-10-29 at 10:26, Ilya Chorny wrote:
> 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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