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
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...
Marcus Bond	researcher/educator rcf	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...
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...

Projects

Project Title	Project Institution	Project Owner	Tags	Status
USD CI Improvements to Advanced Chemistry and Neuroscience Research	University of South Dakota	Kevin Brandt	administering-hpc, computational-chemistry, file-transfer, gaussian, github, globus, research-facilitation, research-grants, training, workflow	Finishing Up

Blog Entries

There are no Blog Entries associated with this topic.

Affinity Groups

There are no Affinity Groups associated with this topic. View All Affinity Groups.

Announcements

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

Upcoming Events & Trainings

No events or trainings are currently scheduled.

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

People with Expertise

Marcus Bond

Southeast Missouri State University

Programs

Great Plains, Campus Champions, CCMNet

Roles

researcher/educator, research computing facilitator, Affinity Group Leader, CCMNet

Expertise

bash

centos

computational-chemistry

dft

fortran

+10 more tags

People with Interest

There are no people with this tag.