Cooling time, molecular dynamics

If the heating time t or cooling time t are non-zero, or if the run time tj. is non-zero and constant temperature is selected, velocities are adjusted (rescaled) during the molecular dynamics run to change the temperature of the system. 

In conclusion, a typical time of 300 fs has been found for the excited-state intramolecular double proton transfer in TAB and DAC. The proton transfer dynamics is not influenced by aggregation. In addition, a vibronic cooling time of 20 ps has been measured for the probe molecules in the molecular and stacked configurations. Finally, aggregation is found to almost completely hamper the rotational diffusion motions of the molecules during the fluorescence state lifetime of 4 ns. 

Select the Molecular dynamics menu to open the dialog box. Specify Time, Temperature, and Step size for Heating cycle, Equilibrium period, and Cooling cycle. 

In Hgl, possibility C is the best description [8]. The dephasing time constant is -150 fs and the overall time for vibrational cooling is -200 fs. Thus coherence is seen in the vibrational excited states, and in the ground state as well. A molecular dynamics simulation of rigid Hgl in ethanol was used to imderstand the VER mechanism [90]. The computed frequency-dependent friction is shown in figure C3.5 8 [90]. Notice this function is much more complicated than in liquid O2 (figure C3.5.6). and an exponential gap law is not observed. The simulation results... 

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