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ptc-cmc's Projects

atools_ml icon atools_ml

A collection of routines related to structure-property examination and machine learning.

commpare icon commpare

Comparing Molecular Mechanics Potential Energies

cybercamp_2019 icon cybercamp_2019

Repository for some introductory material to computational science and molecular simulation

mccabegroup icon mccabegroup

McCabe lab repository for ceramide and phospholipid systems

muscl icon muscl

A coarse-grained force field derived using the multi-state iterative Boltzmann inversion method (MSIBI) for simulating stratum corneum lipids .

pairing icon pairing

analyze pairing and clustering of molecular systems

plotting icon plotting

Tutorials and examples using the various python tools to create publication-quality plots

random_forest_tg icon random_forest_tg

Random forest models for predicting the coefficient of friction and adhesion for systems of two contacting functionalized monolayers.

ucas-workshop icon ucas-workshop

Material for the workshop portion of the "Theoretical and Computational Chemistry: Modeling Methods in Chemical Engineering" course at the University of Chinese Academy of Sciences

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