SLTCAP: A Simple Method for Calculating the Number of Ions Needed for MD Simulation.
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DOI: 10.1021/acs.jctc.7b01254
Abstract: An accurate depiction of electrostatic interactions in molecular dynamics requires the correct number of ions in the simulation box to capture screening effects. However, the number of ions that should be added to the box… read more here.
Keywords: method calculating; number; simulation; number ions ... See more keywords