halx / FESetup
FESetup for automation of alchemical free energy simulation
☆8Updated 6 years ago
Related projects ⓘ
Alternatives and complementary repositories for FESetup
- ☆25Updated 10 months ago
- Collection of Python scripts to setup and run simulations with OpenMM☆14Updated 4 years ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆27Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆30Updated last year
- Computational Chemistry Workflows☆54Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated 11 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆41Updated 3 years ago
- Set up relative free energy calculations using a common scaffold☆22Updated 3 months ago
- ☆15Updated 7 years ago
- ☆29Updated last month
- Analysis of non-covalent interactions in MD trajectories☆51Updated last year
- A tool for setting up free energy simulations.☆34Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆43Updated 3 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆56Updated 9 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆10Updated 2 years ago
- ☆17Updated 9 months ago
- 3D ligand-based pharmacophore modeling☆46Updated last year
- ☆13Updated 11 months ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆14Updated 3 months ago
- ☆52Updated last year
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆30Updated 9 months ago
- Different run and analysis scripts as described in the research guides.☆10Updated 2 years ago
- Python tutorial for estimating and clustering free energy landscapes with InfleCS.☆26Updated 2 years ago
- A collections of scripts for working molecular dynamics simulations☆40Updated 6 months ago
- Python code for generating Boresch restraints from MD simulations☆18Updated 2 years ago
- RF-Score-VS binary☆30Updated 6 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆27Updated 4 months ago
- The public versio☆36Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆37Updated last year