Calculate pharmaceutical solubility using classical ... - Lammps

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Calculating intermolecular energy -2

intra

inter

parent chain

image chain

● Van der Wals: accurate with small cutoff = 2.5 sigma

● electrostatic: needs larger cutoff, optionally use kspace

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Calculating intermolecular energy -2 intra inter parent chain image chain ● Van der Wals: accurate with small cutoff = 2.5 sigma ● electrostatic: needs larger cutoff, optionally use kspace

Page 1: Intermolecular energy calculation i
Page 5 and 6: Intermolecular energies for one con
Page 7 and 8: Calculate the solubility of a molec
Page 9 and 10: Comparison between calculated and e
Page 11 and 12: The proposed scheme can be a valuab
Page 13: Experimental datasets - MAPS file f

Calculate pharmaceutical solubility using classical ... - Lammps

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