computational-chemistry

Mentors and Regional Facilitators

Name	Region	Skills	Interests
Alexander Pacheco		anaconda bash batch-jobs compiling computational-chemistry conda condo fortran more...
Ben Lynch	Campus Champions	ceph computational-chemistry gpu machine-learning neural-networks s3
Christopher Bl…		anaconda aws azure bash benchmarking c c++ cloud-commercial more...
Bala 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...
Deborah Penchoff	Campus Champions	abstract ACCESS ACCESS-account adding-users affiliations ai allocation-management allocation-time more...
David Liu	CCMNet, ACCESS CSSN	abstract ACCESS ACCESS-account ACCESS-allocations account administering-hpc affiliations ai more...	ai cognitive-bias computer-vision deep-learning generative-ai llm machine-learning NAIRR-pilot more...
Edwin Posada	Campus Champions	administering-hpc bash batch-jobs benchmarking c c++ cluster-management cluster-support more...
Gil Speyer	ACCESS CSSN, Campus Champions	bash bioinformatics c computational-chemistry conda cuda debugging fortran more...	bash c computational-chemistry cuda gpu matlab mpi nvidia more...
Yu-Chieh Chi	Campus Champions	anaconda bash batch-jobs c c++ computational-chemistry containers cuda more...
Jacob Fosso Tande	ACCESS CSSN, Campus Champions, CCMNet	abstract ACCESS ACCESS-allocations administering-hpc aws azure bash benchmarking more...	administering-hpc cgroups cluster cluster-management composable-systems cyverse data-compliance data-security 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...
Konda Reddy Karnati	Campus Champions	ACCESS ACCESS-account artificial-intelligence bash big-data bioinformatics campus-champions centos more...
Jason Key	Campus Champions	amber computational-chemistry gromacs molecular-dynamics namd
Lonnie Crosby	Campus Champions, ACCESS CSSN	bash benchmarking c c++ computational-chemistry containers cuda deep-learning more...
Marcus Bond	Great Plains, Campus Champions, CCMNet	bash centos computational-chemistry dft fortran gamess materials-science mentorship more...	atlas c gaussian gromacs hpc-cluster-architecture hpc-cluster-build hpc-getting-started hpc-operations more...
Lisa Perez	ACCESS CSSN, Open OnDemand	computational-chemistry gaussian molecular-dynamics quantum-mechanics training
Nandan Tandon	CCMNet, Campus Champions	ACCESS ACCESS-account ACCESS-allocations ACCESS-credits ACCESS-website adding-users bash computational-chemistry more...	ACCESS allocations-proposal campus-champions materials-science professional-development research-facilitation training workforce-development
Nannan Shan	CCMNet, ACCESS CSSN	abstract ACCESS administering-hpc amber anaconda anvil api ase more...	ai aws azure cloud-computing containers data-science deep-learning kubernetes more...
Justin Oelgoetz	Campus Champions, CCMNet	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, CCMNet	computational-chemistry data-analysis data-science dft gaussian genomics gromacs kubernetes more...	administering-hpc cluster-support computational-chemistry data-analysis data-science dft gaussian genomics 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...
Swabir Silayi	ACCESS CSSN, CCMNet, Campus Champions	amber anaconda bash batch-jobs benchmarking c c++ checkpoint more...	administering-hpc cluster-management
Spencer Pruitt	Northeast	batch-jobs computational-chemistry debugging distributed-computing hardware hpc-operations hpc-storage mpi more...
Torey Battelle	Campus Champions, CCMNet	administering-hpc batch-jobs computational-chemistry dft environment-modules fortran lmod materials-science more...	administering-hpc anaconda benchmarking cluster-management computational-chemistry cui dft environment-modules more...
Thomas Cheatham	Campus Champions	community-outreach computational-chemistry gpu management molecular-dynamics proposal-development workforce-development	management
Uthpala Herath	ACCESS CSSN, Campus Champions	ACCESS administering-hpc affiliations ai anaconda api artificial-intelligence automation more...	ACCESS administering-hpc affiliations ai anaconda api artificial-intelligence arts more...

Users

Name	Roles	Skills	Interests
Bala Desinghu	mentor researcher/educator 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...
Matt Ferguson	researcher/educator	ACCESS ai anaconda bash bioinformatics biology c charmm more...	ACCESS ACCESS-account ACCESS-allocations ACCESS-credits ACCESS-website ai amber anaconda 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, terminal-emulation-and-window-management	Complete

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Affinity Groups

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Announcements

Title	Date
Ookami Webinar	02/14/24
Open Call: Minisymposia for PASC24	10/05/23

Upcoming Events & Trainings

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Topics from Ask.CI

Knowledge Base Resources

Title	Category	Tags	Skill Level
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
Gaussian 16	Tool	gaussian, computational-chemistry	Intermediate, Advanced