. Author manuscript; available in PMC: 2011 Apr 13.

Published in final edited form as: J Chem Theory Comput. 2010 Apr 13;6(4):1401–1412. doi: 10.1021/ct900676b

Table 3.

Correlation coefficient between MD and REMD cluster populations

	pH=2.5	pH=3	pH=3.5	pH=4
R²	0.94	0.90	0.79	0.93
	pH=4.5	pH=5	pH=5.5	pH=6
R²	0.85	0.98	0.92	0.96

The R² values were calculated by linear regression.