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...
Balamurugan Desinghu	ACCESS CSSN, Campus Champions, CAREERS, Northeast	ai anaconda api bash batch-jobs benchmarking big-data bioinformatics more...	affinity-group ai allocations-proposal amber anaconda archiving backup bash 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
Lonnie Crosby	Campus Champions	bash benchmarking c c++ computational-chemistry containers cuda deep-learning more...
Lisa Perez	SWEETER	computational-chemistry gaussian molecular-dynamics quantum-mechanics technical-training-for-hpc
Justin Oelgoetz	Campus Champions	abstract affiliations astrophysics bash benchmarking c c++ citation more...	administering-hpc ai amber astrophysics benchmarking c c++ charmm more...
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...
Russell Hofmann	ACCESS CSSN	computational-chemistry data-analysis data-science dft gaussian genomics gromacs kubernetes more...	administering-hpc cluster-support computational-chemistry data-analysis data-science gaussian genomics gromacs more...
Sean Anderson	Campus Champions	administering-hpc anaconda bash batch-jobs benchmarking cluster-support community-outreach compiling more...
Xiaoqin Huang	ACCESS CSSN	access-account ACCESS-credits adding-users affinity-group allocations-extension allocations-proposal amber anaconda more...	ACCESS-credits ACCESS-website adding-users affinity-group allocations-extension allocations-proposal amber anaconda 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
Bala Desinghu	mentor researcher/educator	ai big-data community-outreach computational-chemistry data-analysis dft image-processing machine-learning more...
Balamurugan Desinghu	mentor rcf	ai anaconda api bash batch-jobs benchmarking big-data bioinformatics more...	affinity-group ai allocations-proposal amber anaconda archiving backup bash more...
diana Trotman	student facilitator rcf mentee	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...
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...
Lenore Martin	researcher/educator	administering-hpc amber anaconda backup bash bioinformatics biology charmm more...	administering-hpc ai amber anaconda bioinformatics biology charmm community-outreach more...
Sanguthevar Ra…	researcher/educator	ai big-data bioinformatics biology computational-chemistry data-analysis data-science deep-learning more...

Projects

Project Title	Project Institution	Project Owner	Tags	Status
Computational Simulation of One-Dimensional Porous Polymers	The University at Albany, SUNY	Jeremy Feldblyum	computational-chemistry, materials-science, monte-carlo	In Progress
Physical chemistry studies of environmental pollutant transformations: SIMION modeling of ion behavior in an electric field	New Jersey Institute of Technology	Galen Collier	computational-chemistry, particle-physics, programming, scripting	Halted
Deep convolutional neural networks (dCNN) for image segmentation, instance labeling, and tracking.	University of Delaware	Anita Schwartz	bash, bioinformatics, computational-chemistry, debugging, machine-learning, programming, python, scripting, slurm, software-installation, tensorflow	Complete
Amsterdam Modeling Suite Software Usage on Penn State’s Roar Computer Clusters	Penn State University - Altoona Campus	Jeffrey J. Nucciarone	batch-jobs, cluster-support, computational-chemistry, file-transfer, hpc-operations, job-sizing, management, pbs, permissions, provisioning, putty, quantum-mechanics, schedulers, scheduling, ssh, technical-training-for-hpc, terminal-emulation-and-window-management	Complete

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CI Links

Title	Category	Tags	Skill Level
Awesome Jupyter Widgets (for building interactive scientific workflows or science gateway tools)	Learning	ai, computer-graphics, plotting, visualization, big-data, data-analysis, deep-learning, image-processing, machine-learning, monte-carlo, neural-networks, data-sharing, data-lifecycle, data-management, data-management-software, data-reproducibility, github, astrophysics, data-science, novel-accelerators, computational-chemistry, genomics, materials-science, gravitational-waves, oceanography, particle-physics, physiology, psychology, quantum-computing, quantum-mechanics, biology, ondemand, science-gateway, c++, jupyterhub, python	Beginner, Intermediate, Advanced
CHARMM Links to Install, Run, and Troubleshoot MD Simulations	Learning	charmm, molecular-dynamics, namd, computational-chemistry	Beginner, Intermediate
DeepChem	Tool	pytorch, tensorflow, computational-chemistry	Beginner, Intermediate, Advanced