computational-chemistry

Mentors and Regional Facilitators

Name	Region	Skills	Interests
Anita Orendt	Campus Champions, RMACC	batch-jobs computational-chemistry environment-modules gaussian hpc hpc-getting-started management/professional-development software-installation
Lisa Perez	SWEETER	computational-chemistry gaussian molecular-dynamics quantum-mechanics technical-training-for-hpc
Thomas Cheatham	Campus Champions, RMACC	community-outreach computational-chemistry gpus management/professional-development molecular-dynamics proposal-development researcher-facing workforce-development	cyberinfrastructure data-facing management/professional-development researcher-facing systems-facing
Spencer Pruitt	Northeast	batch-jobs computational-chemistry cpus debugging distributed-computing hardware hpc-operations hpc-storage more...
Torey Battelle	At-Large, MINES, RMACC, Campus Champions	administering-hpc batch-jobs computational-chemistry dft hpc quantum-mechanics research-computing research-facilitation more...	anaconda cluster-management cui hpc-tools hw-sw-integration interconnect jupyterhub machine-learning more...
Jonathan Lyon	At-Large, Campus Champions, Kentucky	bash computational-chemistry dft fortran gaussian hpc materials-science publication more...	bash computational-chemistry dft fortran gaussian hpc materials-science modules more...
Jacob Fosso Tande	Campus Champions	administering-hpc azure bash c++ cloud cluster-support community-outreach compiling more...
Ben Lynch	Campus Champions	ceph computational-chemistry cpus gpus hpc machine-learning neural-networks s3
Mark Perri	Campus Champions	computational-chemistry cyberinfrastructure docker gamess hpc jetstream namd openstack more...	computational-chemistry docker gamess hpc jupyterhub molecular-dynamics namd notebooks more...
Alexander Pacheco	Campus Champions	anaconda bash batch-jobs compiling computational-chemistry conda condo fortran more...
Christopher Bl…	Campus Champions	anaconda aws azure bash benchmarking c c++ cloud more...
Swabir Silayi	Campus Champions	amber anaconda array-job bash batch-jobs benchmarking c c++ more...	administering-hpc cloud cluster-management collaboration
Bala Desinghu	CAREERS	ai big-data cloud community-outreach computational-chemistry data-analysis dft hpc more...
Jason Key	Campus Champions	amber computational-chemistry desmond domain-specific gromacs molecular-dynamics namd researcher-facing

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Affinity Groups

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Users

Name	Roles	Skills	Interests
Divjyot Singh	student facilitator	astrophysics c++ computational-chemistry data-analysis matlab molecular-dynamics particle-physics programming more...	astrophysics blackhole hpc machine-learning molecular-dynamics monte-carlo neural-networks particle-physics more...
Torey Battelle	mentor regional facilitator rcf	administering-hpc batch-jobs computational-chemistry dft hpc quantum-mechanics research-computing research-facilitation more...	anaconda cluster-management cui hpc-tools hw-sw-integration interconnect jupyterhub machine-learning more...
Younes Shafter	student facilitator	anaconda big-data bioinformatics computational-chemistry ddocent deep-learning fastx gatk more...	hpc
Jonathan Lyon	mentor researcher/educator	bash computational-chemistry dft fortran gaussian hpc materials-science publication more...	bash computational-chemistry dft fortran gaussian hpc materials-science modules more...
Bala Desinghu	mentor researcher/educator	ai big-data cloud community-outreach computational-chemistry data-analysis dft hpc more...

Resources

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Projects

Project Title	Project Institution	Project Owner	Tags	Status
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, domain-specific, particle-physics, programming, researcher-facing, scripting	On Hold
Computational Simulation of One-Dimensional Porous Polymers	The University at Albany, SUNY	Jeremy Feldblyum	collaboration, computational-chemistry, materials-science, monte-carlo	In Progress
Deep convolutional neural networks (dCNN) for image segmentation, instance labeling, and tracking.	University of Delaware	Anita Schwartz	bash, bioinformatics, computational-chemistry, debugging, domain-specific, hpc, machine-learning, programming, programming-languages, python, researcher-facing, scripting, slurm, software-installation, tensorflow, visualization	Complete
Amsterdam Modeling Suite Software Usage on Penn State’s Roar Computer Clusters	Penn State University - Altoona Campus	Jeffrey Nucciarone	account, batch-jobs, cluster-support, computational-chemistry, cyberinfrastructure, domain-specific, file-transfer, hpc, hpc-getting-started, hpc-operations, hw-sw-integration, job-sizing, management/professional-development, pbs, permissions, provisioning, putty, quantum-mechanics, researcher-facing, schedulers, scheduling, ssh, systems-facing, technical-training-for-hpc, terminal-emulation-and-window-management, tools-and-techniques	Complete

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