drazen-petrov / SMArtLinks
☆28Updated last month
Alternatives and similar repositories for SMArt
Users that are interested in SMArt are comparing it to the libraries listed below
Sorting:
- 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 weeks ago
- Set up relative free energy calculations using a common scaffold☆24Updated 2 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- This package contains tools for setting up hybrid-topology FE calculations☆29Updated last month
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆19Updated this week
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆13Updated last week
- A tutorials suite for BioSimSpace.☆25Updated last month
- Machine Learning model for molecular micro-pKa prediction☆41Updated 8 months ago
- Repository for the 2024 OpenFE industry benchmark efforts☆22Updated this week
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- ☆15Updated 8 years ago
- Standalone charge assignment from Espaloma framework.☆39Updated 11 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆27Updated 6 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- Python code for generating Boresch restraints from MD simulations☆22Updated 2 years ago
- ☆36Updated 9 months ago
- ☆44Updated 3 years ago
- ☆28Updated last year
- Different run and analysis scripts as described in the research guides.☆13Updated 2 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆28Updated 2 weeks ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆46Updated 4 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.☆50Updated 2 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆11Updated 3 years ago
- Package for consistent reporting of relative free energy results☆39Updated this week
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- OpenFF NAGL☆16Updated this week