LAMMPS fix for calculating many-body forces using image method.

This code is released as a part of MICCoM (Midwest Integrated Center for Computational Materials) to calculate three-body forces using fix command in LAMMPS. MICCoM develops and disseminates interoperable computational tools - open source software, data, simulation templates, and validation procedures - that enable simulations and predictions of properties of functional materials for energy conversion and of solid-state materials for quantum information science.

src

• fix_colloidImage.h and fix_colloidImage.cpp : LAMMPS fix for computing three-body forces using image method (Eq. 29 in Qin et al.)

Installation

• Copy src/fix_colloidImage.cpp and src/fix_colloidImage.h into lammps/src/ directory.
• Build LAMMPS.

Syntax

• fix ID group-ID colloid/image ion-type-start IIII einner XXXX
  • IIII: start ID of ion type.
  • XXXX: dielectric constant of particle.
• Eg: fix fix_colloid all colloid/image ion-type-start 11 einner 100
  • See example LAMMPS input script in examples for performing ten particle simulations.

Contributors

• Original author: Jiyuan Li (dePablo group, PME, UChicago)
• Contributors: Siva Dasetty (Ferguson lab, PME, UChicago)

Acknowledgements

This work was supported by MICCoM (Midwest Integrated Center for Computational Materials), as part of the Computational Materials Science Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division.