sulfierry / free_energy_landscapeLinks
The Free Energy Landscape Analysis tool offers a comprehensive suite for analyzing and visualizing the free energy landscape derived from molecular dynamics simulations. It focuses on extracting critical insights from collective variable (CV) data, enabling researchers to understand the energetics and dynamics of molecular systems in depth.
☆25Updated 7 months ago
Alternatives and similar repositories for free_energy_landscape
Users that are interested in free_energy_landscape are comparing it to the libraries listed below
Sorting:
- The public versio☆64Updated 2 years ago
- binding free energy estimator 2☆128Updated this week
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆84Updated 2 months ago
- ☆67Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆67Updated 2 years ago
- BitBIRCH clustering algorithm☆102Updated 2 weeks ago
- ☆65Updated 2 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆129Updated last month
- Simple protein-ligand complex simulation with OpenMM☆88Updated 2 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆66Updated last month
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Benchmark set for relative free energy calculations.☆114Updated last year
- A repository containing the build steps for the ccpbiosim workshop on QM/MM☆67Updated this week
- ☆56Updated 2 years ago
- MDANCE is a flexible n-ary clustering package for all applications.☆79Updated this week
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆158Updated last month
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆47Updated last month
- The official repository of Uni-pKa☆79Updated 6 months ago
- Martini 3 small molecule database☆65Updated last month
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 8 months ago
- Pipeline converting PDB files to docking-ready PDBQT format☆21Updated 5 months ago
- ☆34Updated 11 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Density based object completion over PBC.☆30Updated 9 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆148Updated 3 weeks ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆37Updated 3 years ago
- ☆39Updated last year
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago