By N. Sathyamurthy.

Links to MECHMOD, software aid to the development of reaction mechanisms, and KINAL/KINALC, programs for the simulation and analysis of general mass action kinetics reaction mechanisms.

The program atompaw generates projector and basis functions which are needed for performing electronic structure calculations based on the projector augmented wave (PAW) method. The pwpaw code is a plane wave implementation of the PAW method developed...

by David Cappelletti.

Calculates low-energy conformations of polypeptides and proteins, compatible with distance and dihedral angle constraints obtained typically from NMR experiments. Free for academics.

By John Newman.

Open source, general purpose molecular dynamics code, written in Fortran 77, for simulating mixtures of either rigid or flexible molecules, interacting by a force field consisting of Lennard-Jones, electrostatic, covalent bonds, angles, and torsion an...

Fortran code and documentation from the textbook by Jack Simons and Jeff Nichols.

Archive of Fortran codes.

By Paul Stevenson, in Fortran 90.