/tools/GromacsWrapper

GromacsWrapper

Becksteinlab/GromacsWrapper

GitHub
simulationtoolmolecular-dynamics
185 stars54 forksPythonWebsiteAdded February 4, 2026
summary

GromacsWrapper provides a Python interface to GROMACS tools, facilitating the setup and execution of molecular dynamics simulations. It includes helper functions for common tasks in molecular simulations, making it easier for users to work with GROMACS.

description

GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).

topics

molecular-dynamicsgromacspythongromacswrapperscience

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