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Acetone in Water: Water Box<br />
– Automa4c genera4on of a periodic solvent rectangular box <br />
solvateBox solute solvent distance [closeness]<br />
solvateBox ACET TIP3PBOX 14 <br />
• solute UNIT (here: ACET) is modified by addi4on of solvent residues <br />
• distance: closest distance between any atom of the solute and the edge of <br />
the periodic box. <br />
• closeness: criterion for rejec4on of overlapping solute/solvent residues <br />
[factor mul4plies the sum of van-‐der-‐Waals radii of solute and solvent atoms <br />
(default = 1)] <br />
– Export the topology and coordinate files for the solvated <br />
system <br />
saveAmberParm ACET acetone_solv.top acetone_solv.rst