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binzhangMIT authored Feb 29, 2024
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# Tutorials

This folder provides tutorials for the simulation and analysis with our model.
This folder provides tutorials using Jupyter Notebooks for various functionality supported by the software.

- HFF_100KB: Set up and performing simulations of a human nucleus using existing parameters, with Langevin dynamics or Brownian dynamics, with default setup or customized setup, with nuclear deformation or not.
- init_configs: Detailed instructions for generating, relaxing, and selecting initial configurations for MD simulations.

- compute_contact_prob: Compute the contact probablities within chromosomes and chromosome-Nuclear landmarks (DamID, TSA-Seq).
- HFF_100KB: Instructions for setting up and performing MD simulations of a human nucleus using optimized parameters. Two integrators, Langevin dynamics or Brownian dynamics, can be used to simulations. The model also supports deforming the nucleus from a perfect spherical geometry.

- init_configs: Include the configuration generation, configuration relaxation, and configuration selection for the following parameter optimization and analysis.
- compute_contact_prob: Instructions for computing contact probablities between chromosomes to compare with Hi-C data, and for computing chromosome-nuclear landmarks contact probabilities to compared with Lamin B DamID and SON TSA-Seq.

- optimization: Include the parameter optimization for ideal, compt-compt, inter-chromosomal interactions, and Chromosome-Speckle, Chromosome-Nucleolus interactions.
- optimization: Instructions for optimizing model parameters.

- new_feature: Tutorials for how to include new features and new beads into the system
- new_feature: Tutorial for expanding the software to introduce new features and components to the nucleus model.

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