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	At-Large, MINES, RMACC, Campus Champions	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...
Yu-Chieh Chi	Campus Champions	anaconda bash batch-jobs c c++ computational-chemistry containers cuda more...
Jonathan Lyon	At-Large, Campus Champions, Kentucky	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
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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Affinity Groups

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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...
Torey Battelle	mentor regional facilitator rcf	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...
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...
Divjyot Singh	student facilitator	astrophysics c++ computational-chemistry data-analysis matlab molecular-dynamics particle-physics programming more...	astrophysics machine-learning molecular-dynamics monte-carlo neural-networks particle-physics python quantum-mechanics
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...
Younes Shafter	student facilitator	anaconda big-data bioinformatics computational-chemistry ddocent deep-learning fastx gatk more...

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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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