EFP-MD Simulations

System Potential Box Length (A) Tlmestep (Is) Frequency (fs) Samples Total simulation time (ps) 

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Table 8-5. CPU time per timestep for EFP-MD and CG-MD simulations and CPU speed-up due to coarse-graining3...

Low computational cost of EFP computations allows large-scale modeling of bulk systems. MD simulations of water-TBA mixtures with different mole fractions of TBA (0.00 - corresponding to pure water, 0.06, 0.11, 0.16, and 0.50) were performed in NVT ensemble at 300 K, with periodic boundary conditions [35]. The unit cell contained from 98 to 150 molecules. For each concentration, five different 25 ps production runs with 0.5 fs time step were... 

MD trajectories were used for QM/EFP excited state calculations. Further details of these simulations can be found in Ref. [57]. 

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