#

free-energy-surface

Here are 4 public repositories matching this topic...

sbhakat / Plotting-MD-Metadynamics

Jupyter Notebook showing how to plot FES, histograms and time-series data using Matplotlib.

molecular-dynamics-simulation matplotlib plotting free-energy-surface metadynamics-simulations

Updated Dec 21, 2020
Jupyter Notebook

charlesdavid / JEDi

JEDi: Java Essential Dynamics Inspector

pca essential-dynamics subspace-analysis rmsip principal-angles pca-mode-visualization free-energy-surface

Updated Mar 1, 2022
Java

danieljsharpe / metadynamics

C++ implementation of metadynamics simulation on a potential energy surface

simulation physics computational-chemistry computational-physics physics-simulation computational-science free-energy enhanced-sampling metadynamics free-energy-calculations free-energy-surface

Updated Jan 13, 2019
C++

Non-Equilibrium-Toolbox

SalapakaLab-SIMBioSys / Non-Equilibrium-Toolbox

Toolkit for quantifying errors in non-equilibrium data

biochemistry biophysics non-equilibrium free-energy-calculations free-energy-surface jarzynski-equality

Updated Sep 22, 2022
Python

Improve this page

Add a description, image, and links to the free-energy-surface topic page so that developers can more easily learn about it.

Curate this topic

Add this topic to your repo

To associate your repository with the free-energy-surface topic, visit your repo's landing page and select "manage topics."