Re: [AMBER] 3D Histogram in cpptraj

From: Asaminew Haile <ashaethio.gmail.com>
Date: Thu, 30 Oct 2014 13:25:55 -0400

The error is because you gave the same phi3 name twice.


On Thu, Oct 30, 2014 at 1:18 PM, CHAMI F. <fatima.chami.durham.ac.uk> wrote:

> Dear all,
>
> I would like to do a 3D histogram of three consecutive dihedrals of a
> molecule in a box containing 300 molecules all identical
>
> dihedral phi1 :20.C8 :20.C14 :20.C15 :20.C16 out dihenew.dat
> dihedral phi2 :20.C8 :20.C14 :20.C15 :20.C16 out dihenew.dat
> dihedral phi3 :20.C14 :20.C15 :20.C16 :20.C17 out dihenew.dat
> hist phi3 phi4 phi5 min -180 max 180 bins 72 out histnew.gnu
>
> I would like to keep the same DataSet in order to accumulate data from
> all 300 molecules ..but
> cpptraj does not allow it
> Warning: DataSet 'phi3' already present.
> Error: Could not initialize action [dihedral]
>
> any help
> thanks
> Fatima
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>



-- 
Asaminew H. Aytenfisu, Grad Student
David Mathews' group
Department of Biochemistry and Biophysics
University of Rochester Medical Center
Office: 3-8807
601 Elmwood Avenue, Box 712
Rochester, NY 14642
(585) 275-1748
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Oct 30 2014 - 10:30:05 PDT
Custom Search