Molecular Simulation Insights Tool

Representative bulk CO2 simulation visualized in VMD.


MIST is a general purpose classical simulation package. It has been actively developed by the Computational Nanoscience Group led by Prof. Jayant K. Singh at the Indian Institute of Technology, Kanpur for over five years. It has been used for publication purposes in peer reviewed journals, primarily as a tool for Monte Carlo simulations. In particular, it has been used for the simulation of molecules in the gaseous or fluid phase, in conjunction with adsorbents.


  • C++ binary
  • Multi-ensemble simulation
  • Mixtures and multi-component systems
  • Force field library

Implemented Features

At present MIST boasts the following features:

  1. MIST can be useful for variety of ensembles such as NPT, NVT, GCMC, CBMC, TMMC ensembles.
  2. It is useful for multicomponent or mixture simulations.
  3. The inputs requirements is minimal for simulations. Fo r complex systems some advance commands are needed.
  4. Several types of force- fields are implemented such as Lennard Jones potential, Coulombic potential with Ewald summation technique.
  5. Implementation of new force field is very easy.
  6. Parallel programming is implemented for TMMC simulation.

Code Availability

Please request the PI through the appropriate channel.

Representative Image

Simulation analysis for a multi-component mixture.