[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.
Ilya
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.
>
> _________________________________________________________________
> The new MSN 8: advanced junk mail protection and 2 months FREE*
> http://join.msn.com/?page=features/junkmail
>
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users
mailing list