. Author manuscript; available in PMC: 2014 Feb 1.

Published in final edited form as: J Chem Theory Comput. 2013 Jan 10;9(2):1115–1124. doi: 10.1021/ct300996m

Table 2.

Energies of the minimum and maximum energy conformations for Ala₃ CSA calculations generating 64 and 256 structures. Both calculations find same energy minimum. A higher number of conformations expands the search space and minima corresponding to higher energy states are also found.

Number of CSA Generated Conformations	E_min (kcal/mol)	E_max (kcal/mol)
64	−265.19	−251.93
256	−265.19	−242.69