timbernat
Graduate student at University of Colorado Boulder, developing systematic approaches for polymer representation and system setup for molecular dynamics
University of Colorado BoulderBoulder, CO
Pinned Repositories
openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
polymer_examples
Example polymers for testing.
biokinetics
Development of general methods for constructing and solving kinetic equations of complex reaction networks
iumslib
Utility libraries for IUMS-type neural network applications
keras-corn
Keras flavored corn
NIOBIUMS
App for interfacing with NeuralWare Pro, allows for easy-to-use Learn/Test file splitting and creation, as well as conversion of training results into plots compatible with PLATINUMS
periodic-table
polymerist
Polymer-Oriented LibrarY of Monomer-Expression Rules and In-silico Synthesis Tools
polymerist_examples
A collection of demos, vignettes, and tutorials for the polymerist polymer structure and MD package (https://github.com/timbernat/polymerist)
timbernat's Repositories
timbernat/polymerist
Polymer-Oriented LibrarY of Monomer-Expression Rules and In-silico Synthesis Tools
timbernat/polymerist_examples
A collection of demos, vignettes, and tutorials for the polymerist polymer structure and MD package (https://github.com/timbernat/polymerist)
timbernat/polysaccharide
Polymer-Oriented Library Yielding Structure Assignment, Calculation of CHARges, Interchange, and Data Elucidation
timbernat/biokinetics
Development of general methods for constructing and solving kinetic equations of complex reaction networks
timbernat/iumslib
Utility libraries for IUMS-type neural network applications
timbernat/keras-corn
Keras flavored corn
timbernat/NIOBIUMS
App for interfacing with NeuralWare Pro, allows for easy-to-use Learn/Test file splitting and creation, as well as conversion of training results into plots compatible with PLATINUMS
timbernat/periodic-table
timbernat/PLATINUMS
User-friendly application for general and automated neural network training and prediction with T-DMS and other mobility spectra
timbernat/polymer_workbench
Development of integrated OpenFF- and OpenMM-based workflows for polymer MD
timbernat/polymer_workspace
Development environment for OpenFF-related polymer simulation tools
timbernat/WaSP_simulations
Repository for housing minimal reproducing scripts and chemical structures for water-soluble polymer (WaSP) MD studies