In one embodiment, the control unit includes a touch control and display board, overheat protectors, fluid level sensor, thermostat, additional case fans, and/or at least one speaker. In one embodiment, the control unit includes an external power cord designed to plug into standard household ...
The system was coupled 310 K via Nosé-Hoover thermostat (τ = 0.1 ps) and 1 bar using isotropic Parrinello-Rahman pressure coupling scheme (τ = 5 ps and compressibility of 4.5 × 10−5 bar−1). Each simulation system was relaxed through 5000-...
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For the NVT simulations, we used a Nosé-Hoover thermostat with a 100-fs time constant. For the NPT simulations, we used a Nosé-Hoover barostat with a 1-ps time constant. Equilibrated structures then underwent 20 ns of MD at 310°K (NVT ensemble, 1-fs time step). To obtain the ...
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