molecular-dynamics

Mentors and Regional Facilitators

Name	Region	Skills	Interests
Aya Nawano	CAREERS, ACCESS CSSN, Open OnDemand	lammps materials-science molecular-dynamics	anaconda bash batch-jobs benchmarking c c++ charmm compiling more...
Bowen Deng	Campus Champions, ACCESS CSSN, CCMNet	administering-hpc automation bash lammps molecular-dynamics unix-environment	administering-hpc api archiving automation bash benchmarking c cephfs 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...
Daniel Benedict	CCMNet	ACCESS ansible anvil api bash batch-jobs benchmarking bridges-2 more...	ACCESS administering-hpc ansible anvil api archiving artificial-intelligence backup 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...
Kevin Van Slyke	ACCESS CSSN, Campus Champions, CCMNet	archiving atmospheric-physics batch-jobs campus-champions checkpoint containers documentation easybuild more...	artificial-intelligence dft field-theory hpc-arch-and-perf 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
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...
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	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
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

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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

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

People with Expertise

Aya Nawano

Yale University

Programs

CAREERS, ACCESS CSSN, Open OnDemand

Roles

research computing facilitator, cssn

A woman wearing a white blouse smiling

Expertise

lammps

materials-science

molecular-dynamics

Jesse Sandberg

Rutgers University-Camden

Programs

CAREERS

Roles

student-facilitator

Expertise

management

molecular-dynamics

professional-development

project-management

python

+1 more tags

Danial Ahmed

JP Stevens

Programs

CAREERS

Roles

student-facilitator

Expertise

community-outreach

matlab

molecular-dynamics

People with Interest

Jesse Sandberg

Rutgers University-Camden

Programs

CAREERS

Roles

student-facilitator

Interests

bash

c++

computational-chemistry

deep-learning

gis

+16 more tags

Rob Mathers

Penn State University (New Kensington Campus)

Programs

CAREERS

Roles

researcher/educator

Interests

anaconda

computational-chemistry

data-analysis

materials-science

molecular-dynamics

+1 more tags

Aya Nawano

Yale University

Programs

CAREERS, ACCESS CSSN, Open OnDemand

Roles

research computing facilitator, cssn

A woman wearing a white blouse smiling

Interests

anaconda

bash

batch-jobs

benchmarking

c

+42 more tags