openforcefield / ccpbiosim-2023Links
Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week
☆30Updated last year
Alternatives and similar repositories for ccpbiosim-2023
Users that are interested in ccpbiosim-2023 are comparing it to the libraries listed below
Sorting:
- ☆28Updated 2 weeks ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆13Updated last month
- Repository for the 2024 OpenFE industry benchmark efforts☆20Updated last month
- ☆35Updated 8 months ago
- OpenFF NAGL☆16Updated last week
- ☆26Updated last year
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆28Updated last month
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆34Updated last week
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Standalone charge assignment from Espaloma framework.☆39Updated 10 months ago
- Package for consistent reporting of relative free energy results☆39Updated last month
- Different run and analysis scripts as described in the research guides.☆13Updated 2 years ago
- A tutorials suite for BioSimSpace.☆25Updated last month
- This package contains tools for setting up hybrid-topology FE calculations☆28Updated 3 weeks ago
- Advanced toolkit for binding free energy calculations☆32Updated 4 months ago
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆19Updated this week
- 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 2 months ago
- Set up relative free energy calculations using a common scaffold☆23Updated last month
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆45Updated 4 years ago
- ☆43Updated 3 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- Partial Charge assignment for Molecular Dynamics☆20Updated 3 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆49Updated 2 months ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆13Updated 3 weeks ago
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated 2 years ago