ANINDITA GAYEN wrote:
Dear all,
i have a simple question regarding definition of proper &
improper dihedral type in gromacs. As in ffgmxbon.itp....
please upgrade your force field. For most force fields there is a proper
description but there is not for this one. Therefore we discourage
people from using it.
----------------------------------------------------
[ 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 2^nd & 3^rd atom and for improper dihedral 1^st &
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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David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
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