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CH3.ff
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;
;;;;;; "alpha" METHYL TERMINI for PTMA
;
[ moleculetype ]
; Name nrexcl
CH3a 3
[ atoms ]
; nr type resnr residue atom cgnr charge mass
1 opls_135 1 CH3a C1 1 -0.3029 12.0110
2 opls_140 1 CH3a H2 2 0.0694 1.0080
3 opls_140 1 CH3a H3 3 0.0694 1.0080
4 opls_140 1 CH3a H4 4 0.0694 1.0080
[ bonds ]
; ai aj funct c0 c1
2 1 1 0.1090 284512.000
3 1 1 0.1090 284512.000
4 1 1 0.1090 284512.000
[ angles ]
; ai aj ak funct c0 c1 c2 c3
2 1 3 1 107.800 276.144
3 1 4 1 107.800 276.144
2 1 4 1 107.800 276.144
;;;;;; "beta" METHYL TERMINI for PTMA
;
[ moleculetype ]
; Name nrexcl
CH3b 3
[ atoms ]
; nr type resnr residue atom cgnr charge mass
1 opls_135 1 CH3b C1 1 -0.1854 12.0110
2 opls_140 1 CH3b H2 2 0.0386 1.0080
3 opls_140 1 CH3b H3 3 0.0386 1.0080
4 opls_140 1 CH3b H4 4 0.0386 1.0080
[ bonds ]
; ai aj funct c0 c1
2 1 1 0.1090 284512.000
3 1 1 0.1090 284512.000
4 1 1 0.1090 284512.000
[ angles ]
; ai aj ak funct c0 c1 c2 c3
2 1 3 1 107.800 276.144
3 1 4 1 107.800 276.144
2 1 4 1 107.800 276.144