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Search results for python molecular mechanics

molecular-mechanics x

7 search results found

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

Physical_validation ⭐ 52

Physical validation of molecular simulations

Quantum to Molecular Mechanics (Q2MM)

A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.

Mmelemental ⭐ 8

Python implementation of the MMSchema specification. Provides fundamental models for molecular mechanics.

Scripts to prepare and analyze molecular dynamics simulations

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.

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