SchniedersLab / forcefieldx
Force Field X - Software for Molecular Biophysics
☆20Updated this week
Related projects ⓘ
Alternatives and complementary repositories for forcefieldx
- Analysis of non-covalent interactions in MD trajectories☆51Updated last year
- A tool for setting up free energy simulations.☆34Updated 2 years ago
- Advanced toolkit for binding free energy calculations☆31Updated last month
- GridMAT-MD membrane analysis program☆23Updated 6 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆37Updated last year
- Martini 3 small-molecule database☆54Updated 3 months ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆31Updated 3 years ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆13Updated 3 months ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆30Updated last year
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆27Updated 2 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆32Updated 4 months ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆63Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆70Updated 5 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆60Updated last year
- PARENT: a parallel software suite for the calculation of configurational entropy in biomolecular systems☆13Updated 2 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆56Updated 9 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆27Updated 10 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆41Updated 3 years ago
- ☆64Updated 10 months ago
- Solvation Structure and Thermodynamic Mapping☆38Updated 7 months ago
- 📐 Symmetry-corrected RMSD in Python