[gmx-users] Polymer Dihedral Angle Definition

decaiyu dyu at dow.com
Tue Jan 14 21:34:55 CET 2014

Dear All,

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

Best Regards,

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