Pinned Repositories
adaptivemd
A python framework to run adaptive Molecular Dynamics simulations using Markov State Modelling on HPC resources
adaptivemd-rhea
adaptivemd-summit
Changes to AdaptiveMD specific to OLCF Summit
admdgenerator
Scripts for AdaptiveMD workflow creation and runtime operations
admdinstaller
Installer script for AdaptiveMD providing platform and configuration.
admdjobs
Layer for deploying AdaptiveMD jobs
admdrpruns
Files to install and run AdaptiveMD with Radical Pilot execution manager.
aswa-usecase
Setup for using ASWAnalysis
aswanalysis
Analyze Adaptive Sampling Workflow Results
chignolin-workflows
AdaptiveMD workflows for the chignolin system
jro1234's Repositories
jro1234/adaptivemd
A python framework to run adaptive Molecular Dynamics simulations using Markov State Modelling on HPC resources
jro1234/admdjobs
Layer for deploying AdaptiveMD jobs
jro1234/admdrpruns
Files to install and run AdaptiveMD with Radical Pilot execution manager.
jro1234/adaptivemd-rhea
jro1234/adaptivemd-summit
Changes to AdaptiveMD specific to OLCF Summit
jro1234/admdgenerator
Scripts for AdaptiveMD workflow creation and runtime operations
jro1234/admdinstaller
Installer script for AdaptiveMD providing platform and configuration.
jro1234/aswa-usecase
Setup for using ASWAnalysis
jro1234/aswanalysis
Analyze Adaptive Sampling Workflow Results
jro1234/chignolin-workflows
AdaptiveMD workflows for the chignolin system
jro1234/compare-ltj-asw
Compare long trajectory with adaptive sampling workflow
jro1234/mdtraj-nogeo
MDTraj Formats for use on non-x86 architectures
jro1234/mergegrids
Merge voxel properties from statistical replicates of data stored in UHBD grid format
jro1234/msmworkshop
Jupyter Notebooks and sample data for MSM creation pipeline and plots along the way.
jro1234/test-workflows
Files for testing adaptivemd workflows
jro1234/tests-suite
HPC Tests for Radical Pilot, OpenMM, and AdaptiveMD
jro1234/timetimer
Create a "Storyline" of parallel program execution timelines, via a set of output files with timestamps.
jro1234/workflow-analysis
Process AdaptiveMD workflow timestamps
jro1234/xyztraj
Read and work with XYZ trajectory files sans-topology