[gmx-users] Polymer Dihedral Angle Definition
dyu at dow.com
Tue Jan 14 21:34:55 CET 2014
When I look at the dihedral angle definition (see below) for gromos43a1
force field, most equilibrium angles are either 180 or 0 degrees.
I assume that the second number represent the strength of dihedral angle
term and the third one is the power.
How do I define the gd term involving a tetrahedral structure, such as
C-C-N-(C3). The equilibrium angle here is not 180 or 0 degree. How do I
decide the value for the second and third term?
; ICP(H)[N] CP[N] PD[N] NP[N]
#define gd_1 180.000 5.86 2
; -C-C- 1.4
#define gd_2 180.000 7.11 2
; -C-OA- (at ring) 1.7
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