CHARMM-GUI ( provides a web-based graphical user interface to generate various molecular simulation systems and input files to facilitate and standardize the usage of common and advanced simulation techniques. Currently, CHARMM-GUI supports CHARMM, NAMD, GROMACS, AMBER, GENESIS, LAMMPS, Desmond, OpenMM, and CHARMM/OpenMM simulation programs mostly based on the CHARMM force fields.

    CHARMM-GUI is powered by CHARMM, an academic research program used world-wide for macromolecular dynamics and mechanics ( Its development began in the research group of Professor Martin Karplus at Harvard University and continues throughout the world with contributing developers. CHARMM performs standard molecular dynamics and energy minimization with the potential energy functions for proteins, nucleic acids, lipids, carbohydrates, and various small molecules. In addition, CHARMM can be used for various chemical and conformational free energy calculations with many types of restraints.

    The CHARMM-GUI team hopes that the tools and materials offered here are useful and helpful for your research and education.

    © 2019 Dr. Syahrul Imran. All Rights Reserved.