ocmadin Goto Github PK
Name: Owen Madin
Type: User
Company: University of Colorado, Boulder
Bio: @shirtsgroup PhD candidate, @openforcefield researcher
Location: Boulder, CO
Owen Madin's Projects
best-practices-observables
Best practices for calculating observables via simulation
best-practices-paper
LiveCoMS best practices for thermophysical property calculation paper.
binary-mixture-publication
The scripts, inputs and the results generated as part of the *Improved force field accuracy through training against physical properties of mixed systems* publication
lj_surrogates
molssi_devops
molssi_workshop
multifidelity_bayes
Manuscript for first EAGER grant paper on Bayesian inference driven force field parameterization using a multi-fidelity likelihood calculation algorithm
open-forcefield-tools
Tools for open forcefield development
openff-sage
Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
openforcefield.org
openforcefield.org Hugo website source
propertyestimator
Property estimation toolkit from the Open Forcefield Consortium.
pymbar
Python implementation of the multistate Bennett acceptance ratio (MBAR)
rjmc_2cljq
RJMC for 2CLJQ models
rjmc_lj_ethane
training
Lab policies, training, style guides, etc.
travis_ci_test
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