Saving Significant Amount of Time in MD Simulations by Using an Implicit Solvent Model and Elevated Temperatures
Typical simulations of NaCl. Typical runs (we chose runs in which the dissolution time between the Na and the Cl is close to the median of the distribution of the dissolution times) are shown. (a and b) show that elevated temperatures shorten the dissolution time in explicit solvent simulations (at 298°K the NaCl dissolves in about 85 ps, while at 450°K it does so after only about 16 ps). (c and d) show the same in implicit solvent simulations (at 298°K the NaCl does not dissolve in 1000 ps, whereas at 450°K it dissolves in about 240 ps). Although the dissolution time using implicit water is longer than in the explicit water case, the real-world runtime is much shorter (see Table 1). The real-world runtime of the 450°K simulation using implicit water is 84 times shorter than 450°K simulation using explicit water.
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