Molecular dynamics

Tutorial: MD Simulation of a Protein-Ligand Complex using GROMACS


Previously, we have provided a tutorial on molecular dynamics (MD) simulation of a protein using GROMACS [1] and its result analysis [2]. In this article, we will perform MD simulation for a protein-ligand complex using GROMACS [3, 4]. Keep Reading

Installing CHARMM on Ubuntu


CHARMM (Chemistry at Harvard Molecular Mechanics) is a molecular simulation program that can be used for simulation of macromolecules, complexes, and many-particle systems [1]. In this article, we will install the nonprofit/academic version of CHARMM on Ubuntu. Keep Reading

Video tutorial: Installing GROMACS on Ubuntu


This is a video tutorial of our existing article on GROMACS (Abraham, et al. (2015)) installation. Keep Reading

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