I already know this, thanks
I would like to accumulate data from 300 molecules for a given dihedral angle ..then do a histogram
I did it on a single molecule .. but statistically it is poor
thanks
________________________________________
From: Asaminew Haile [ashaethio.gmail.com]
Sent: Thursday, October 30, 2014 5:25 PM
To: AMBER Mailing List
Subject: Re: [AMBER] 3D Histogram in cpptraj
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
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>
--
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
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Received on Thu Oct 30 2014 - 11:00:03 PDT
