[gmx-users] Dihedral definition

[ANINDITA GAYEN]

Dear all,
             i have a simple question regarding definition of proper & improper dihedral type in gromacs. As in ffgmxbon.itp.....
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[ dihedraltypes ]
  ; j    k func      phi0          cp   mult
    C   OA    1   180.000      16.736      2
    C    N    1   180.000      33.472      2
[ dihedraltypes ]
  ; i    l func        q0          cq
 NR5*  NR5    2     0.000     167.360
 NR5* NR5*    2     0.000     167.360
--------------------------------------------------------
where func=1 for proper
           func=2 for improper
           func=3 for R.B.
Is for proper dihedral 2nd & 3rd atom and for improper dihedral 1st & last atom is considered?
Ms. Anindita Gayen
C/O Dr. Chaitali Mukhopadhyay
Senior Research Fellow
Department of Chemistry
University of Calcutta
92, A. P. C. Road
Kolkata-700 009
India


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