Summary

NAMD computes atomic trajectories by solving the equations of motion numerically using empirical force fields, such as the Amber, CHARMM and Dreiding, that approximate the actual atomic force. NAMD was initially designed for simulation of biomolecular systems. The addition of force fields more suitable for material science applications has extended NAMD’s usability into applications for polymers and other materials. Key features are the use of efficient long range corrections for partially charged systems, the RESPA multiple time-step integration and the treatment of non-orthorhombic and metallic systems. Properties studied with NAMD are diffusio