METHOD FOR PROVIDING THERMAL EXCITATION TO MOLECULAR DYNAMICS MODELS

摘要

Methods for modeling solvent-solute interactions in molecular dynamics simulations are described. The methods, which employ empulses to achieve transfer of thermal energy between solvent and solute, are particularly useful in simulations which make use of an implicit solvent model. Figure 3 applies the impulse (110) then visits the first atom (112), then creates a bath partical with random velocity (114) which collides with the first atom (116) and continues until all atoms are visited (118).