Table 1.

Original and optimized torsion angle parameters for RS-peptide.

Atom types comprising torsion	Original FF	Optimized FF	% Change
C–N–CT–C	0.142260	0.145503	2.280
C–N–CT–C	1.40164	1.40177	0.001
C–N–CT–C	2.27610	2.27026	−0.256
C–N–CT–C	0.334720	0.334548	−0.051
H1–CT–C–O	3.34720	3.34905	0.055
H1–CT–C–O	0.334720	0.331802	−0.872
H1–CT–C–OB	3.34720	3.34574	−0.044
H1–CT–C–OB	0.334720	0.334634	−0.026
HB–N–C–OB	8.36800	8.36773	−0.003
HB–N–C–OB	10.4600	10.4603	0.003
N–CT–C–N	0.824250	0.826095	0.224
N–CT–C–N	6.04588	6.05070	0.080
N–CT–C–N	2.00414	2.00474	0.030
N–CT–C–N	0.0799100	0.0797917	−0.148
N–CT–C–N	0.0167400	0.0197590	18.035

The left-hand label of each row indicates the four atom types of which each torsion is composed. C, backbone carbonyl carbon; N, backbone amide nitrogen; CT, aliphatic carbon (Cα in this context); O, backbone carbonyl oxygen; H1, hydrogen bound to Cα; HB, hydrogen bound to backbone amide nitrogen.