CCPBioSim / fesetupLinks
A tool for setting up free energy simulations.
☆35Updated 2 years ago
Alternatives and similar repositories for fesetup
Users that are interested in fesetup are comparing it to the libraries listed below
Sorting:
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Python code for generating Boresch restraints from MD simulations☆22Updated 2 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆48Updated 4 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated 2 months ago
- Alchemical mutation scoring map☆38Updated 3 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆71Updated 2 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆67Updated 4 months ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆31Updated last month
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆66Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 3 months ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆30Updated 3 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆37Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Benchmark set for relative free energy calculations.☆110Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated 2 weeks ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Martini 3 small-molecule database☆62Updated 10 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆125Updated this week
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 3 weeks ago
- ☆29Updated last month
- Solvation Structure and Thermodynamic Mapping☆39Updated last year
- Analysis of non-covalent interactions in MD trajectories☆58Updated 6 months ago
- Alchemical mutation scoring map☆39Updated 4 months ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆33Updated last year
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆11Updated 3 years ago
- ☆25Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- ☆76Updated last year