molecular-dynamics

Mentors and Regional Facilitators

Name	Region	Skills	Interests
Aya Nawano	CAREERS, ACCESS CSSN	lammps materials-science molecular-dynamics	anaconda bash batch-jobs benchmarking c c++ charmm compiling 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...
Deborah Penchoff	Campus Champions	abstract ACCESS ACCESS-account adding-users affiliations ai allocation-management allocation-time 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
Od Odbadrakh	ACCESS CSSN	ACCESS ACCESS-account ACCESS-allocations account affinity-group ai archiving bash more...	ACCESS account ai archiving bash batch-jobs benchmarking c more...
Lisa Perez	SWEETER	computational-chemistry gaussian molecular-dynamics quantum-mechanics training
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...
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...
Sean Anderson	Campus Champions, CCMNet	administering-hpc anaconda bash batch-jobs benchmarking cluster-support community-outreach compiling 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
Sebastian Sensale	Campus Champions	amber bash bridges-2 expanse lammps matlab molecular-dynamics namd more...
Thomas Cheatham	Campus Champions, RMACC	community-outreach computational-chemistry gpu management molecular-dynamics proposal-development workforce-development	management

Users

Name	Roles	Skills	Interests
Aya Nawano	rcf	lammps materials-science molecular-dynamics	anaconda bash batch-jobs benchmarking c c++ charmm compiling more...
Danial Ahmed	student facilitator	community-outreach matlab molecular-dynamics
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...
Jesse Sandberg	student facilitator	management molecular-dynamics professional-development project-management python workforce-development	bash c++ computational-chemistry deep-learning gis 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...
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
Electrostatics of the GABA(A) receptor pore	Rutgers University–Camden	Galen Collier	bash, molecular-dynamics, namd, programming, programming-best-practices, scripting, slurm	Complete
Steered Molecular Dynamics Simulations on Human beta Defensin Crossing Model Bacterial Lipid Membranes	University of Rhode Island	Gaurav Khanna	molecular-dynamics	Complete
Developing machine learning interatomic potentials for classical molecular dynamics simulations of complex perovskites	University of Rhode Island	Gaurav Khanna	machine-learning, molecular-dynamics	Complete

Blog Entries

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Affinity Groups

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Announcements

Title	Date
Ookami Webinar	02/14/24
Request for Proposals for Anton 2	05/09/23

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
Molecular Dynamics Tutorials for Beginner's	Learning	cloud-computing, amber, charmm, gromacs, molecular-dynamics, namd, computational-chemistry	Beginner

Engagements

There are no Engagements associated with this topic. View All Engagements.

People with Expertise

Jason Key

Harvard Medical School

Programs

Campus Champions

Roles

research computing facilitator

Expertise

amber

computational-chemistry

gromacs

molecular-dynamics

namd

Russell Hofmann

Internet2

Programs

ACCESS CSSN, CCMNet

Roles

mentor, cssn, CCMNet

Expertise

computational-chemistry

data-analysis

data-science

dft

gaussian

+12 more tags

Nannan Shan

Purdue University

Programs

CCMNet, ACCESS CSSN

Roles

mentor, researcher/educator, research computing facilitator, research software engineer, cssn, Affinity Group Leader, Consultant, CCMNet

Expertise

abstract

access

administering-hpc

amber

anaconda

+60 more tags

People with Interest

Bala Desinghu

Harvard University

Programs

ACCESS CSSN, Campus Champions, CAREERS, Northeast

Roles

mentor, researcher/educator, research computing facilitator, cssn, Consultant

Bala Desinghu Photo

Interests

affinity-group

ai

allocations-proposal

amber

anaconda

+115 more tags

Haley Michel

Virginia Polytechnic Institute and State University

Programs

ACCESS CSSN

Roles

cssn

Interests

charmm

computational-chemistry

gaussian

molecular-dynamics

namd

+1 more tags

Paul Rulis

University of Missouri-Kansas City

Programs

Campus Champions

Roles

researcher/educator, research computing facilitator

Paul Rulis

Interests

abstract

affiliations

ai

amber

atlas

+112 more tags