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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