gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
-
Updated
Jul 4, 2025 - Python
#
energy-calculations
Here are 5 public repositories matching this topic...
GUI for running simulations (single-point energy, geometry optimization, elastic properties, phonons, genetic algorithm for point defects) with machine learning MACE interatomic potential
gui genetic-algorithm molecular-dynamics ml phonons batch-script mace elastic-properties geometry-optimization streamlit point-defects energy-calculations bulk-modulus machine-learning-potential interatomic-potential mlip elastic-constants
-
Updated
Aug 2, 2025 - Python
Free WordPress Plugin: Kinetic energy calculator easily finds kinetic energy, mass or velocity with the kinetic energy formula KE = 1/2 mv2. Easy to use KE calculator. www.calculator.io/kinetic-energy-calculator/
velocity kinetic kinetics mass energy-calculator kinetic-equations mass-calculator kinetic-energy energy-calculations velocity-calculator
-
Updated
May 15, 2024 - JavaScript
CSMS simulator for electric vehicle charging sessions using mocked JSON data inspired by the OCPP 1.6 protocol. Includes power, energy, and cost calculations to model host-based charging networks
-
Updated
Jul 2, 2025 - Zig
xBFreE is a powerful and versatile tool for computing the Binding Free Energies using a variety of methods across popular Molecular Dynamics programs
charmm namd gromacs amber ambertools mmgbsa mmpbsa md-simulations energy-calculations gmx-mmpbsa gmx-mmgbsa
-
Updated
Nov 14, 2023 - Python
Improve this page
Add a description, image, and links to the energy-calculations topic page so that developers can more easily learn about it.
Add this topic to your repo
To associate your repository with the energy-calculations topic, visit your repo's landing page and select "manage topics."