PTC-CMC

Pore-Builder

mBuild recipe for building slit-pores.

cybercamp

Rapid overview of molecular simulation

McCabeGroup

McCabe lab repository for ceramide and phospholipid systems

muscl

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

random_forest_tg

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

iMoDELS-supplements

nanoparticle_assembly

screening_paper_supporting_information

terminal_groups_mixed

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

atools

atools_ml

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

calculator

Calculator class to showcase git development

coMMParE

Comparing Molecular Mechanics Potential Energies

cybercamp_2019

Repository for some introductory material to computational science and molecular simulation

departmental_template

pairing

analyze pairing and clustering of molecular systems

phospholipid_simulation_scripts

plotting

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

pylayer_analysis

terminal_group_mixed_original_16_new_3

terminal_group_screening

terminal_group_screening_accuracy_test