Psivant / femto
A comprehensive toolkit for predicting free energies
☆49Updated 3 weeks ago
Related projects: ⓘ
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆59Updated this week
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆30Updated this week
- ☆63Updated 8 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆54Updated last year
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆30Updated 2 weeks ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆49Updated 4 months ago
- Package for consistent reporting of relative free energy results☆37Updated 3 months ago
- ☆38Updated this week
- ☆31Updated 2 weeks ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated 11 months ago
- Sire Molecular Simulations Framework☆39Updated last week
- 📐 Symmetry-corrected RMSD in Python☆80Updated this week
- ☆41Updated 2 years ago
- A package for all physics based/related models☆41Updated last week
- A Machine Learned Molecular Mechanics Force Field with integration into GROMACS and OpenMM☆33Updated last week
- ☆79Updated last week
- An OpenMM plugin that implements the Alchemical Transfer Potential☆37Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆26Updated 4 years ago
- This is an package contains tools for setting up hybrid-topology FE calculations☆21Updated 2 weeks ago
- Machine Learning model for molecular micro-pKa prediction☆29Updated 3 months ago
- Python code for generating Boresch restraints from MD simulations☆17Updated 2 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.☆41Updated last month
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆113Updated last month
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆39Updated 2 years ago
- MDANCE is a flexible n-ary clustering package for all applications.☆33Updated last month
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆66Updated 3 months ago
- ☆25Updated 5 months ago
- Density based object completion over PBC.☆23Updated 11 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated 11 months ago
- Standalone charge assignment from Espaloma framework.☆38Updated 2 months ago