Implementation of magnetic field force in molecular dynamics algorithm: NAMD source code version 2.12

Area of Science:

• Computational physics and chemistry
• Materials science
• Biotechnology

Background:

• External fields like magnetic force have impacted industrial and biotech applications for a century.
• The precise effects of electromagnetic fields on material structures remain unclear.
• Molecular simulation is a key tool for understanding atomic configurations and orientations.

Purpose of the Study:

• To enhance the Nanoscale Molecular Dynamics (NAMD) package with magnetic field force computation capabilities.
• To implement an extended velocity Verlet algorithm for magnetic field interactions within NAMD.
• To validate the enhanced NAMD's accuracy in simulating magnetic field effects.

Main Methods:

• Implementation of an extended velocity Verlet algorithm in the NAMD package.
• Development of a novel feature to compute magnetic field forces.
• Simulation of a charged particle's rotation and water's thermo-physical properties under a magnetic field.

Main Results:

• The developed NAMD source code successfully computed magnetic field forces.
• Accurate measurements were obtained for the rotation of a charged particle in a magnetic field.
• Thermo-physical properties of water under magnetic field influence were accurately determined.

Conclusions:

• The enhanced NAMD package provides a reliable tool for studying magnetic field effects on materials.
• This advancement facilitates deeper understanding in fields utilizing magnetic forces.
• The accurate simulations support further research in applied physics and biotechnology.