Naccess is a stand alone program that calculates the accessible area of a molecule from a PDB (Protein Data Bank) format file. It can calculate the atomic and residue accessiblitie

I have an interest in component based software development with a particular emphasis on 3D visualization. I have started using the Python programing language as my primary softwar

NMR is highly powerful and is the most versatile technique for investigating structural and dynamic aspects of biological molecules and their interactions in solution. The SCSB NMR

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.  It

LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.  LAMMPS has potentials for soft materials

The Molecular Workbench™ (MW) software is a a versatile platform for science education. First, it is an open-ended modeling tool for designing and conducting powerful simulat

The Molecular Modelling Toolkit (MMTK) is an Open Source program library for molecular simulation applications. In addition to providing ready-to-use implementations of standard al

This manual describes version 3.4 of a code, MULTIMODE, which does Vibrational Self Consistent Field (VSCF) and several types of "CI" calculations for the rovibrational e

The TINKER molecular modeling software is a complete and general package for molecular mechanics and dynamics, with some special features for biopolymers. TINKER has the ability to

PyMOL is a user-sponsored molecular visualization system on an open-source foundation. Please support development of this open, effective, and affordable software by purchasing an

Quantum chemical calculations are indispensable for researchers worldwide. The accurate prediction of properties like conformational energies, cluster structures, excited states, t

Ghemical is computational chemistry package, which is licensed under GNU GPL . The ghemical authors are listed here.  Ghemical is implemented using the C++ programmin

DomainFinder is an interactive program for the determination and characterization of dynamical domains in proteins. Its key features are computational efficiency: even large p

ChemInnovation Software Inc is positioning itself to be a leading provider to of internet based software products for chemistry graphics, molecular modeling, chemical nomenclature,

ADF has a 30-year track record as a premium-quality quantum chemistry software package based on Density Functional Theory (DFT). It consists of the molecular DFT program ADF;&

This page has many software, such as MarvinSketch; MarvinView; Calculator Plugins; Instant JChem; JChem search; Markush Search; Library MCS; Chemicalize.org.

The KinTek Explorer is a powerful software package that will change the way you look at your kinetic data. Representing a paradigm shift in data fitting, the KinTek Explorer takes

Schrödinger scripts are useful tools for customizing specific tasks or automating workflows, augmenting the scientific capabilities of Schrödinger's modeling software. Th

Dalton is a powerful molecular electronic structure program, with an extensive functional for the calculation of molecular properties at the HF, DFT, MCSCF, and CC levels of theory