SLTCAP: A Simple Method for Calculating the Number of Ions Needed for MD Simulation.
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ABSTRACT:
SUBMITTER: Schmit JD
PROVIDER: S-EPMC6022740 | biostudies-literature | 2018 Apr
REPOSITORIES: biostudies-literature
Publications
SLTCAP: A Simple Method for Calculating the Number of Ions Needed for MD Simulation.
Schmit Jeremy D JD Kariyawasam Nilusha L NL Needham Vince V Smith Paul E PE
Journal of chemical theory and computation 20180316 4
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 is seldom given by the bulk salt concentration because a charged biomolecule solute will perturb the local solvent environment. We present a simple method for calculating the number of ions that requires only the total solute charge, solvent volume, and bulk salt concentration ...[more]
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