In-house MD Program v_2019/07/25

• The latest version of the In-house MD code is located in FreeEnergySampling/annSampling/new_MD_engine

What's inside

Regular MD Routine

• Regular Newtonian / Langevin MD

Advanced Sampling for Free Energy Calculation

• Adaptive biasing force method
• Adaptive biasing force method with artificial neural network
• Integrator for adaptive biasing force method
• Adaptive biasing potential method
• Adaptive biasing potential method method with artificial neural network
• Self-written advanced free energy sampling methods coupled with LAMMPS