Surf these sites: Biomer -- A free on-line molecular modeling program for small organic molecules and biopolymers. Features include force-field based energy refinement and simulated annealing with molecular dynamics. CCL.NET -- Computational Chemistry List Introduction to Computational Chemistry -- Historical background, methods, terminology, resources and literature. Jaguar -- A general purpose ab initio electronic structure package that is capable of computing energies, geometries, vibrational frequencies, transition states, reaction paths, excited states, and a variety of properties based on various uncorrelated and correlated wavefunctions. Commercial software. Merz Research Group -- The Merz computational research group in the Pennsylvania State University Chemistry Department strives to understand the relationships between structure and function of biomolecules from a quantum mechanical standpoint. NetMol -- Java applet that allows viewing of molecular dynamics animations of peptide and protein models. Oak Ridge National Lab Polymer Science Group -- Contains information about the ORNL Polymer Science Group and its programs and research projects. UHBD -- A stand-alone Brownian Dynamics Program from the University of Houston. It uses Poisson-Boltzman equations to solve continuum electrostatics and performs Brownian Dynamics simulations.
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