[gmx-users] Dihedral definition

[David van der Spoel]

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.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se