MDAnalysis / MDAnalysisMolSSIWorkshop-Intermediate2DayLinks
☆13Updated 4 months ago
Alternatives and similar repositories for MDAnalysisMolSSIWorkshop-Intermediate2Day
Users that are interested in MDAnalysisMolSSIWorkshop-Intermediate2Day are comparing it to the libraries listed below
Sorting:
- Materials for 0.5-day MDAnalysis workshops☆13Updated 4 months ago
- ☆65Updated 4 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆39Updated 2 years ago
- Molecular Library Toolbox☆62Updated last week
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆58Updated 8 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…☆32Updated 6 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated last month
- Fully automated high-throughput MD pipeline☆85Updated 3 months ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Updated 3 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Machine Learning model for molecular micro-pKa prediction☆47Updated last year
- ☆35Updated last year
- Python code for generating Boresch restraints from MD simulations☆22Updated 2 months ago
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆96Updated 3 weeks ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated last week
- ☆68Updated 2 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆42Updated 3 weeks ago
- ☆28Updated 7 months ago
- A collections of scripts for working molecular dynamics simulations☆44Updated 4 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 10 months ago
- Free Parametrization for Small Molecules☆49Updated 2 months ago
- Python tutorial for estimating and clustering free energy landscapes with InfleCS.☆30Updated 3 years ago
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- Creating machine learning algorithms from scratch☆18Updated 8 months ago
- Different run and analysis scripts as described in the research guides.☆13Updated 3 years ago
- protein structure prediction with precision☆26Updated last year
- Solvation Structure and Thermodynamic Mapping☆40Updated this week