cmelab Goto Github PK

advanced-sampling

advanced-sampling-polymers

Repo we can use to try out advanced sampling techniques on some simple polymer systems

aiche-2018-comsef-workshop

Notebooks and example code used in the AIChE 2018 CoMSEF Workshop

aiche-2019-henry

Starting simply and being nice maximizes large-scale simulation impact

anisotropic-particle-simulation

backward

backward.py from http://cgmartini.nl/index.php/tools2/resolution-transformation

cassandrasim

Work in progress Cassandra Monte Carlo simulations primarily with M1 surface and friends

cg-tutorial

cg_ml_workflow

Machine learning models for coarse grained simulations

cmeutils

Useful functions by and for the CME lab

containers

Containerized software stacks for the Computational Materials Science Lab

docker-cmelab-software

ellipsoid_orientations

euler_practice

flow-templates

A place to keep some minimal signac-flow templates on hand.

flowermd

Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.

forcefields

getting-started

gixstapose

An interactive structure viewer alongside its simulated diffraction pattern

grits

A toolkit for working with coarse-grain systems

ldrd_draft

Work in progress featuring observations on Monte Carlo simulations

molecule_random_walk

A random walk of molecules to circumvent shrinkage step.

morphct

morphct-flow

msibi

A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)

msibi-flow

notebook_tutorials

A home for the Jupyter notebook tutorials created by and for our lab

notebooks-for-2020-epoxy-paper

opv_diffraction

p3ht-ua-mosdef

Hello world example demonstrating interoperability between MoSDeF tools