Category Archives: Chemistry


IQmol is a easy to use molecular editor and visualization package with the ability to connect to remote servers to run ab initio calculations. Find IQmol at:

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Free energy perturbation for LAMMPS, with soft-core pair potentials. Uses FEP, Thermodynamic Integration (TI), Mezei FDTI, and Bennet Acceptance Ratio methods. It can be used for alchemical transformations of pair potentials or charges in selected atoms. Find compute_fep at:

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Dendrimer Builder Toolkit (DBT)

DBT can be used to build polymers (linear or hyperbranched) for use in AMBER depending upon multiplicity of joining residues. DBT sequences and calculates the number of residues required for building dendrimer (or polymer), which further depends on core multiplicity … Continue reading

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OpenMM is a toolkit for molecular simulation. It can be used either as a stand-alone application for running simulations, or as a library you call from your own code. It provides a combination of extreme flexibility (through custom forces and … Continue reading

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Molecular Dynamics Studio

This is a collection of software modifications created to integrate NanoEngineer-1, PACKMOL and MSI2LMP for the purpose of easily creating molecular dynamics cells. NanoEngineer-1 is a molecular CAD software written by Nanorex and provides the user an easy way to … Continue reading

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Ultrafast Spectroscopy Modelling Toolbox

User-friendly data analysis for multi-pulse spectroscopy. Matlab-based GUI that helps analyze time-dependent spectroscopic data. Find Ultrafast Spectroscopy Modelling Toolbox at:

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NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional … Continue reading

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fOOm-d (framework for Object Oriented molecular dynamics) is a molecular dynamics framework with an emphasis on methods that require coupling of separate trajectories – e.g., EVB methods and a range of classical-trajectory guided quantum dynamics methods Find fOOm-d at:

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MESMER (Master Equation Solver for Multi Energy-well Reactions) models the interaction between collisional energy transfer and chemical reaction for dissociation, isomerisation, association, and non-adiabatic hopping processes. Find MESMER at:

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TeraPy is a graphical user interface for terahertz time-domain spectroscopy and other sequential measurements processes. Find TeraPy at:

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