8000 integrators · GitHub Topics · GitHub

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integrators

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choderalab / openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

python molecular-dynamics openmm molecular-simulations mcmc markov-chain-monte-carlo alchemical-free-energy-calculations free-energy-calculations replica-exchange integrators

Updated Apr 30, 2025
Python

alt3kx / wafparan01d3

Quick WAF "paranoid" Doctor Evaluation | WAFPARAN01D3 Tool

waf pentesting threat-hunting pentesters blueteam security-tools threat-intelligence blueteaming integrators

Updated Nov 22, 2021
Python

threedy-io / resource-api-example

Example: how to use resource API to pre-load models and check the transcoding status

integrators

Updated Aug 14, 2023
Python

maxjr82 / integrators_benchmark

Numpy implementation of different numerical integrators used to propagate classical dynamics.

molecular-dynamics integrators

Updated Jan 23, 2023
Python

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