Molecular Dynamic Projects

hi

The code is fully Object-Oriented and different projects can be defined to post-process the thousands of simulations and map the desired property against force field parameters. Some projects are already implemented to calculate:

  • Free Energy
  • Enthalpy of Melting (Dissoictaion)
  • Gas Solubility in Liquid
  • Solvation Number
Presented below are the screenshots depicting various segments of the package: