Skip to main content
. Author manuscript; available in PMC: 2011 Mar 9.
Published in final edited form as: J Chem Theory Comput. 2010 Mar 9;6(3):607–624. doi: 10.1021/ct900460m

Figure 6.

Figure 6

Ramachandran free energy differences of (a)-(f) of select solvation methods from explicit SPC/E water for alanine-dipeptide. (g) Difference of 3D-RISM-KH with a residual tolerance of 10−5 and 3D-RISM-KH with a FCE RESPA MTS time step of Δt=20 fs. Energy units are in kcal/mol.