Charge

This is a plugin for charged interactions, including the Ewald summation for long-range electrostatics, 2D slab correction, and electric field.

Tutorial

• Reference configuration of SPC/E water in non-cuboid domain
• Average energy of a bulk SPC/E fluid in the canonical ensemble
• NPT ensemble of bulk SPC/E

FEASST plugin dependencies

• monte_carlo

API

• charge/include/utils
• TrialRemoveMultiple
• TrialAddMultiple
• TrialTransferMultiple
• ComputeAddMultiple
• ComputeRemoveMultiple
• Coulomb
• ChargeScreenedIntra
• DebyeHuckel
• ChargeScreened
• ElectricField
• ChargeSelf
• SlabCorrection
• Ewald
• CheckNetCharge