Skip to main content
. Author manuscript; available in PMC: 2013 May 1.
Published in final edited form as: J Comput Aided Mol Des. 2012 Jan 25;26(5):517–525. doi: 10.1007/s10822-012-9544-3

Table 4.

Error statistics of absolute and binding vibrational entropies

Linear Fita
MUE
(cal/mol.K)		 RMSE
(cal/mol.K)		 m R2
Vib. entropy
   OPLS-2005 24.7 30.2 0.90 0.99
   AMBER* 14.0 19.2 0.95 0.99
   MMFFs 26.9 32.4 0.90 0.99
   MM3*b 17.4 23.7 0.93 0.99
   CHARMm/VC 33.0 41.1 0.87 0.99
Binding entropy
   OPLS-2005 11.6 15.2 0.28 0.05
   AMBER* 14.9 18.1 0.28 0.04
   MMFFs 14.1 16.8 0.57 0.19
   MM3*b 11.3 14.9 0.55 0.16
   CHARMm/VC 13.6 16.2 0.61 0.15
a

m and R2 are slope and correlation coefficient respectively, obtained from linear regression fitting.

b

MM3* calculations do not include imidazolium containing complexes.