International Scholarly Research Notices / 2013 / Article / Tab 2

Research Article

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

Table 2

NaCl dissolution simulations using implicit solvent model at different temperatures. For each temperature, 50 repetitions were performed. 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. An ideal range of temperatures was found (in bold), in which the dissolution times of the 50 repetitions are distributed exponentially. At extremely elevated temperatures the null hypothesis, according to which the distribution is exponential, was rejected (in italic).

Dissolution timeP value
Temperature (°K)1/TempAverage (ps)Log AvgExponentialNormalExtreme value

4500.002222269.3445462.4303080.09060.01250.001
5000.002135.708922.1326080.10370.00220.001
5500.001818102.929442.012540.50.00280.001
6000.00166762.971561.7991440.50.0010.001
6500.00153836.571081.5631380.50.0010.001
7000.00142923.385841.3689530.50.0010.001
7500.00133313.92861.1439070.50.0010.001
8000.0012513.804881.1400330.50.0010.001
8500.00117610.723281.0303280.36430.0010.001
9000.0011117.340440.8657220.50.0010.001
10500.0009524.79860.6811150.50.01350.001
12000.0008332.202840.3429830.08840.01290.001
20000.00050.77276−0.111960.08030.0010.001
30000.0003330.46648−0.331170.08150.0010.001
40000.000250.3098−0.508920.0038 0.0010.001
60000.0001670.14592−0.835890.001 0.0010.001
100000.00010.084−1.075720.001 0.0010.001

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