International Scholarly Research Notices / 2013 / Article / Tab 1

Research Article

Saving Significant Amount of Time in MD Simulations by Using an Implicit Solvent Model and Elevated Temperatures

Table 1

Lilliefors test for the different test sets. The table includes the results of the 4 sets of runs; for each set the median of the 50 runs is calculated. In addition the P values of the Lilliefors statistical test are presented for each of the 3 distributions: normal, extreme value, and exponential. The null hypothesis is that the sample comes from the given distribution. We see that the normal and extreme value distributions can be rejected (with a 5% P value), while the exponential distribution, which is the expected one, cannot.

Water modeling approachExplicitExplicitImplicitImplicit

Temperature (°K)298450298450
Median simulation dissolution time (ps)86.415.6>1000234.853
Median real-world dissolution simulation time57.2 min13.4 min>0.73 min0.16 min
P value to reject H0: exponential0.28080.19020.0906
P value to reject H0: normal0.0010.0010.0125
P value to reject H0: extreme value0.0010.0010.001

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