paulrobustelli / Force-FieldsLinks
Force Fields
☆66Updated 11 months ago
Alternatives and similar repositories for Force-Fields
Users that are interested in Force-Fields are comparing it to the libraries listed below
Sorting:
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆91Updated 6 months ago
- ☆70Updated last year
- ☆62Updated last month
- Random Acceleration Molecular Dynamics in GROMACS☆43Updated last year
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆72Updated this week
- The public versio☆80Updated 2 years ago
- ☆34Updated last year
- ☆69Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- ☆44Updated 3 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated 3 weeks ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆81Updated this week
- ☆42Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆74Updated 2 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆51Updated last month
- The official repository of Uni-pKa☆91Updated 9 months ago
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆98Updated 2 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆60Updated last month
- OpenMM plugin to interface with PLUMED☆73Updated last week
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆67Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆136Updated 2 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆114Updated 3 months ago
- 📐 Symmetry-corrected RMSD in Python☆110Updated last month
- An application for configuring and running simulations with OpenMM☆76Updated 2 months ago
- ☆80Updated last week
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆53Updated 7 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆69Updated 3 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆79Updated last year