computational-chemistry

Mentors and Regional Facilitators

Name	Region	Skills	Interests
Anita Orendt	Campus Champions, RMACC	batch-jobs computational-chemistry environment-modules gaussian management software-installation
Alexander Pacheco		anaconda bash batch-jobs compiling computational-chemistry conda condo fortran more...
Bala Desinghu	CAREERS	ai big-data community-outreach computational-chemistry data-analysis dft image-processing machine-learning more...
Torey Battelle		administering-hpc batch-jobs computational-chemistry dft quantum-mechanics research-facilitation scheduling slurm	anaconda cluster-management cui interconnect jupyterhub machine-learning research-grants science gateway more...
Ben Lynch	Campus Champions	ceph computational-chemistry gpu machine-learning neural-networks s3
Christopher Bl…	Campus Champions	anaconda aws azure bash benchmarking c c++ cloud-commercial more...
diana Trotman	CAREERS	benchmarking biology cloud-open-source cloudlab community-outreach computational-chemistry cybersecurity data-analysis more...	benchmarking bioinformatics biology cleanup cloud-commercial computational-chemistry containers cybersecurity more...
Edwin Posada	Campus Champions	administering-hpc bash batch-jobs benchmarking c c++ cluster-management cluster-support more...
Yu-Chieh Chi	Campus Champions	anaconda bash batch-jobs c c++ computational-chemistry containers cuda more...
Jonathan Lyon	At-Large, Campus Champions, Kentucky, ACCESS CSSN	bash computational-chemistry dft fortran gaussian materials-science quantum-mechanics	bash computational-chemistry dft fortran gaussian materials-science modules putty more...
Jacob Fosso Tande	Campus Champions	administering-hpc azure bash c++ cluster-support community-outreach compiling computational-chemistry more...
Jason Key	Campus Champions	amber computational-chemistry gromacs molecular-dynamics namd
Lisa Perez	SWEETER	computational-chemistry gaussian molecular-dynamics quantum-mechanics technical-training-for-hpc
Mark Perri	Campus Champions	computational-chemistry docker gamess jetstream namd openstack programming python more...	computational-chemistry docker gamess jupyterhub molecular-dynamics namd python quantum-mechanics
Paul Rulis	Campus Champions	abstract affiliations ai bash batch-jobs c c++ checkpoint more...	abstract affiliations ai amber atlas bash batch-jobs benchmarking more...
Sean Anderson	Campus Champions	administering-hpc anaconda bash batch-jobs benchmarking cluster-support community-outreach compiling more...
Spencer Pruitt	Northeast	batch-jobs computational-chemistry debugging distributed-computing hardware hpc-operations hpc-storage mpi more...
Swabir Silayi	Campus Champions	amber anaconda bash batch-jobs benchmarking c c++ checkpoint more...	administering-hpc cluster-management
Thomas Cheatham	Campus Champions, RMACC	community-outreach computational-chemistry gpu management molecular-dynamics proposal-development workforce-development	management

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Users

Name	Roles	Skills	Interests
Anita Orendt	mentor regional facilitator rcf	batch-jobs computational-chemistry environment-modules gaussian management software-installation
Ben Lynch	rcf	ceph computational-chemistry gpu machine-learning neural-networks s3
Christopher Bl…	rcf rse	anaconda aws azure bash benchmarking c c++ cloud-commercial more...
Edwin Posada	rcf	administering-hpc bash batch-jobs benchmarking c c++ cluster-management cluster-support more...
Yu-Chieh Chi	researcher/educator rcf rse	anaconda bash batch-jobs c c++ computational-chemistry containers cuda more...
Jonathan Lyon	mentor researcher/educator	bash computational-chemistry dft fortran gaussian materials-science quantum-mechanics	bash computational-chemistry dft fortran gaussian materials-science modules putty more...
Jacob Fosso Tande	researcher/educator rcf	administering-hpc azure bash c++ cluster-support community-outreach compiling computational-chemistry more...
Jason Key	rcf	amber computational-chemistry gromacs molecular-dynamics namd
Mark Perri	researcher/educator rcf	computational-chemistry docker gamess jetstream namd openstack programming python more...	computational-chemistry docker gamess jupyterhub molecular-dynamics namd python quantum-mechanics
Paul Rulis	researcher/educator rcf	abstract affiliations ai bash batch-jobs c c++ checkpoint more...	abstract affiliations ai amber atlas bash batch-jobs benchmarking more...
Sean Anderson	student facilitator mentor rcf	administering-hpc anaconda bash batch-jobs benchmarking cluster-support community-outreach compiling more...
Swabir Silayi	rcf	amber anaconda bash batch-jobs benchmarking c c++ checkpoint more...	administering-hpc cluster-management
Thomas Cheatham	mentor rcf domain champion	community-outreach computational-chemistry gpu management molecular-dynamics proposal-development workforce-development	management

CI Links

Title	Category	Tags	Skill Level
CHARMM Links to Install, Run, and Troubleshoot MD Simulations	Learning	charmm, molecular-dynamics, namd, computational-chemistry	Beginner, Intermediate
MDAnalysis - Python library for the analysis of molecular dynamics simulations	Tool	computational-chemistry, materials-science, python	Beginner, Intermediate, Advanced, Expert
Molecular Dynamics Tutorials for Beginner's	Learning	cloud-computing, amber, charmm, gromacs, molecular-dynamics, namd, computational-chemistry	Beginner
Recommended Libraries for Cyberinfrastructure Users Developing Jupyter Notebooks	Website	ANALYSES and ALGORITHMS, ai, big-data, data-analysis, machine-learning, data-sharing, data-lifecycle, data-management, data-management-software, data-reproducibility, data-wrangling, github-pages, workflow, FIELD of SCIENCE, astrophysics, data-science, computational-chemistry, genomics, materials-science, gravitational-waves, oceanography, particle-physics, physiology, psychology, quantum-computing, quantum-mechanics, biology, GATEWAYS and PORTALS, science gateway, conda, jupyterhub, python	Beginner, Intermediate, Advanced, Expert