74 Open source projects that are alternatives of or similar to Pnerf

🏗 Statistical models for biomolecular dynamics 🏗

GromacsWrapper is a python package that wraps system calls to Gromacs tools into thin classes. This allows for fairly seamless integration of the gromacs tools (v4.6.x, v5.x, 2016.x, 2018.x, 2019.x, all with the same Python code) into python scripts.

End-To-End Molecular Dynamics (MD) Engine using PyTorch

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

Collective variables module for molecular simulation and analysis programs

Molecular simulation in Julia

LOOS: a lightweight object-oriented structure analysis library

[email protected] COVID-19 efforts

the simple alchemistry library

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a python package for the interfacial analysis of molecular simulations

Unsupervised learning of atomic scale dynamics from molecular dynamics.

Qball (also known as [email protected]) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.