GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.
World Index of BioMolecular Visualization Resources Free Molecular Visualization and Modeling Software Caution: Some of free software listed here is Open Source in the strict sense, meaning that all derivatives are required to be free with open source code. If you plan to use the source code (not just the executable program), read the copyright restrictions carefully.
LMOND is a program specifically developed for generating and handling alignment independent descriptors called GRIND (GRid INdependent Descriptors). These are a new generation of 3D-molecular descriptors with application in 3D-QSAR, QSAR, virtual screenin