OpenFreeEnergy / kartografLinks
This package contains tools for setting up hybrid-topology FE calculations
☆29Updated last month
Alternatives and similar repositories for kartograf
Users that are interested in kartograf are comparing it to the libraries listed below
Sorting:
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Standalone charge assignment from Espaloma framework.☆40Updated 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…☆32Updated 2 months ago
- ☆32Updated last year
- Repository for the 2024 OpenFE industry benchmark efforts☆22Updated 3 weeks ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- ☆29Updated 2 weeks ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 4 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆27Updated 7 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 2 weeks ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆19Updated this week
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Machine Learning model for molecular micro-pKa prediction☆43Updated 10 months ago
- ☆34Updated last year
- ☆27Updated last year
- A tutorials suite for BioSimSpace.☆25Updated 3 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆40Updated last week
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated last month
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆40Updated 3 weeks ago
- ☆65Updated last week
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- Set up relative free energy calculations using a common scaffold☆24Updated 3 months ago
- ☆28Updated 2 months ago
- ☆25Updated last year
- ☆37Updated 10 months ago
- Accurate prediction of protein pKa with representation learning☆44Updated 5 months ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆30Updated 3 years ago