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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Received on Thu Oct 30 2014 - 10:30:04 PDT
