molecular-dynamics

Mentors and Regional Facilitators

Name	Region	Skills	Interests
Aya Nawano	CAREERS	lammps materials-science molecular-dynamics	anaconda bash batch-jobs benchmarking c c++ charmm compiling more...
Bala Desinghu	CAREERS	ai big-data community-outreach computational-chemistry data-analysis dft image-processing machine-learning more...
Jacob Pessin	Northeast	aws bash batch-jobs big-data bioinformatics cloud-storage cluster-support cyverse more...
Juan Vanegas	Northeast	bash batch-jobs bioinformatics compiling conda environment-modules hpc-cluster-build hpc-operations 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
Paul Rulis	Campus Champions	abstract affiliations ai bash batch-jobs c c++ checkpoint more...	abstract affiliations ai amber atlas bash batch-jobs benchmarking more...
Sean Anderson	Campus Champions	administering-hpc anaconda bash batch-jobs benchmarking cluster-support community-outreach compiling 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

Topics from Ask.CI

Affinity Groups

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Users

Name	Roles	Skills	Interests
Aya Nawano	rcf	lammps materials-science molecular-dynamics	anaconda bash batch-jobs benchmarking c c++ charmm compiling more...
Bala Desinghu	mentor researcher/educator	ai big-data community-outreach computational-chemistry data-analysis dft image-processing machine-learning more...
Danial Ahmed	student facilitator	community-outreach matlab molecular-dynamics
Jesse Sandberg	student facilitator	management molecular-dynamics professional-development project-management python workforce-development	bash c++ computational-chemistry deep-learning geographic-information-system machine-learning management matlab 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...
Younes Shafter	student facilitator	anaconda big-data bioinformatics computational-chemistry ddocent deep-learning fastx gatk more...

CI Links

Title	Category	Tags	Skill Level
CHARMM Links to Install, Run, and Troubleshoot MD Simulations	Learning	charmm, molecular-dynamics, namd, computational-chemistry	Beginner, Intermediate
Molecular Dynamics Tutorials for Beginner's	Learning	cloud-computing, amber, charmm, gromacs, molecular-dynamics, namd, computational-chemistry	Beginner

Projects

Project Title	Project Institution	Project Owner	Tags	Status
Electrostatics of the GABA(A) receptor pore	Rutgers University–Camden	Galen Collier	bash, molecular-dynamics, namd, programming, programming-best-practices, scripting, slurm	Complete

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