NWChem is a computational chemistry package designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources.
O is a general purpose macromolecular modelling environment. The program is aimed at scientists with a need to model, build and display macromolecules, particularly in the context of crystallography..
Olex2 is an easy-to-use program for small-molecule structure solution and refinement. It also includes many useful tools for structure analysis, archiving and report generation. All aspects of the structure determination and publication process are presented in a single, workflow-driven package - with the ultimate goal of producing an application which will be useful to both chemists and crystallographers.
Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. It provides a command-line interface (babel), a programming library (libopenbabel), as well as bindings to several languages such as Python, Perl, Ruby and Java.
open enventory is an integrated laboratory journal and inventory program. It is a web application that runs in your browser. Automatic acquisition of freely accessible data from online databases makes manual data acquisition and catalogue searches obsolete, and price surveys can be done with a mouseclick. The laboratory journal uses the information available in the inventory database and makes the data available for all members of a workgroup. Both inventory and laboratory journal have the ability to allow data exchange between workgroups.
OpenChrom is a cross-platform GUI for chromatography and mass spectrometry. It is able to import binary and textual chromatographic data files, such as *.D chromatograms from Agilent Technologies or NetCDF. A basic set of methods to detect baselines, peaks and to integrate peaks in a chromatogram are implemented. Preprocessing steps, e.g. To remove certain mass fragments (m/z) such as nitrogen (28) or water (18), are supported by applying filters on the chromatogram or mass spectrum. Extensions are welcome, as OpenChrom is open source and uses a flexible approach, which allows others to implement their own methods, algorithms, filters, detectors or integrators.
OpenMol is a quantum chemical software package: it is an integrated program for electronic structure and property calculations of molecules. User guidance, the evaluation and interpretation of results and computer based learning are the three unique features of OpenMol that distinguish it from all other programs in the field. The concept of OpenMol is based on the fundamental ideas of two software concepts, the (rule based) expert system and the abstract data type model.
OpenMX (Open source package for Material eXplorer) is a program for nano-scale material simulations, which is designed for the realization of large-scale ab initio calculations based on a density functional theory (DFT) , norm-conserving pseudopotentials, and pseudo atomic localized basis functions.
OpenThermo is a program package for statistical thermodynamics computations beyond rigid rotor harmonic oscillator approximation (RRHOA), with taking into account internal rotations and vibration anharmonicity. In contrast to statistical subprograms integrated to QC packages, OpenThermo is designed to make the calculation transparent to user and give maximum control under the choice of used theories and approximations.
ORAC is a molecular dynamics program for running classical simulations of solvated biomolecules. Simulations can be carried out in the NVE, NPT, NHP, and NVT thermodynamic ensembles using multiple time steps integrators. Electrostatic interactions may be handled through the Smooth Particle Mesh Ewald method.