[gmx-users] Nitrile_Butadiene_Rubber simulation using Gromos96

[C. Batistakis]

Dear all

 

I am trying to simulate
Nitrile-Butadiene-Rubber, using the Gromos96 force field. 

I have difficulties in finding the
correct parameters from the bon.itp file , in order to define the polymer in
the .rtp file.

 

Can someone suggest which parameters
I shall choose in the following:

In Bond-stretching parameters

    For:

1)     
Triple bond between Carbon and Nitrogen   (gb_????)

2)     
Double bond  CH=CH     (gb_????)

 

In Bond-angle bending parameters 

   For:

1)      CH2-CH=CH    
(ga_????)

2)     
CH-C≡N         (ga_????)

 

In Dihedral-angle type code

   For:

1)      CH2-CH=CH-CH2    
(gd_????)

2)      CH2-CH-C≡N         
(gd_????)

 

If these parameters do not exist in
this force field, can you suggest me another one to use?

 

Thanks in advance

Chrysostomos

 



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