Molecular modeling software (2013)

Complete solutions

An environment for molecular modeling must include: GUI environment for all its subprograms, tools for creating and editing molecular and crystal structures, subprograms performing electronic structure calculations (semiempirical and ab-initio, crystals and molecules), subprograms performing molecular dynamics simulations (classical and quantum), other subprograms calculating some specific quantities, and finally tools for visualizing and exploring the results of computations. All such environments known to me are commercial. Some of them have student licenses: Spartan 14 ($50), HyperChem 8 ($80).

File formats

Currently there is no a versatile commonly accepted chemical file format for storing both molecular and crystal structures.



Classical molecular mechanics


Ab initio

See extended list of programs here.