You're right. There are a few other tweaks that are needed, but, for future
reference, here is what worked.
multidihedral chi1 chip resrange 15,16,204,206,259,264 out chi.dat
run
runanalysis hist chi1[chip]:15:[,-180,180,1,10] out hist-dihed.agr
runanalysis hist chi1[chip]:16...
.
.(for each data set)
Thanks
2013/11/1 Daniel Roe <daniel.r.roe.gmail.com>
> Hi,
>
> On Fri, Nov 1, 2013 at 9:48 AM, Fabrício Bracht <fabracht1.gmail.com>
> wrote:
> > Hi. I have two questions. By using the muldihedral chip command, the
> > resulting values are only the chi1 dihedral values or something else.
>
> I'm not 100% sure what you mean here. The 'chip' keyword means
> 'protein chi', and 'chin' is 'nucleic chi' if that helps clear things
> up.
>
> > Second, the command hist:
> > multidihedral chi1 chip resrange 15,16,204,206,259,264 out chi.dat
> > runanalysis hist chi1[*100] out hist-dihed.gnu
> >
> > fails with the following warning:
> >
> > [runanalysis hist chi1 [*100] out hist-dihed.gnu]
> > Dataset chi1 not found.
>
> This is actually the same issue you were having with the 'hbond'
> command. When the 'multidihedral' action is initialized it knows what
> dihedrals you want to look for, but does not know what dihedrals it
> will actually find in any of the topologies you might process, so
> until you've actually processed frames the dihedral data sets are not
> created. The solution is to put a "run" statement between
> 'multidihedral' and 'runanalysis'.
>
> -Dan
>
> --
> -------------------------
> Daniel R. Roe, PhD
> Department of Medicinal Chemistry
> University of Utah
> 30 South 2000 East, Room 201
> Salt Lake City, UT 84112-5820
> http://home.chpc.utah.edu/~cheatham/
> (801) 587-9652
> (801) 585-6208 (Fax)
>
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Received on Fri Nov 01 2013 - 12:30:03 PDT
