/tools/MCHammer
MCHammer
andrewtarzia/MCHammer
summary
MCHammer is a Monte Carlo-based molecular optimizer that focuses on optimizing the lengths of specified bonds in molecules towards target values. It employs a simple Metropolis Monte-Carlo algorithm to navigate the potential energy surface defined by bonded and nonbonded interactions.
description
Implementation of cheap Monte Carlo optimisation of bonds in molecules
topics
high-throughputchemistrycheminformaticsmolecular-simulationoptimization-algorithms
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