Force field developer @schrodinger
Repositories
ocmadin/Training
Lab policies, training, style guides, etc.
ocmadin/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
ocmadin/openff-sage
Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
ocmadin/RJMC_LJ_Ethane
ocmadin/best-practices-observables
Best practices for calculating observables via simulation
ocmadin/molssi_devops
ocmadin/molssi_workshop
ocmadin/propertyestimator
Property estimation toolkit from the Open Forcefield Consortium.
ocmadin/RJMC_2CLJQ
RJMC for 2CLJQ models
ocmadin/openforcefield.org
openforcefield.org Hugo website source
ocmadin/MultiFidelity_Bayes
Manuscript for first EAGER grant paper on Bayesian inference driven force field parameterization using a multi-fidelity likelihood calculation algorithm
ocmadin/best-practices-paper
LiveCoMS best practices for thermophysical property calculation paper.
ocmadin/travis_CI_test
ocmadin/open-forcefield-tools
Tools for open forcefield development
ocmadin/pymbar
Python implementation of the multistate Bennett acceptance ratio (MBAR)