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GROMACS is one of the most widely used open-source and free software codes in chemistry, used primarily for dynamical simulations… Expand From the Publisher:
The basic goal of this new text is to introduce students to molecular modeling and simulation and to the… Expand The latest release of NWChem delivers an open-source computational chemistry package with extensive capabilities for large scale… Expand We describe a complete set of algorithms for ab initio molecular simulations based on numerically tabulated atom-centered… Expand The fate of chemical and radioactive wastes in the environment is related to the ability of natural phases to attenuate and… Expand Physical gas adsorption is extensively used in the characterization of micro- and mesoporous materials and is often considered as… Expand In this article, we present a new LINear Constraint Solver (LINCS) for molecular simulations with bond constraints. The algorithm… Expand In this article we present a new LINear Constraint Solver (LINCS) for molecular simulations with bond constraints. The algorithm… Expand *Preface *Acknowledgements *Molecular Modelling: Definitions, Historical Background and Some Introductory Concepts *Quantum… Expand A new method for deriving force fields for molecular simulations has been developed. It is based on the derivation and… Expand