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	ACCESS CSSN, 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
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...
Jacob Pessin	mentor	aws bash batch-jobs big-data bioinformatics cloud-storage cluster-support cyverse more...
Juan Vanegas	mentor	bash batch-jobs bioinformatics compiling conda environment-modules hpc-cluster-build 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...
Yves Dubief	researcher/educator	big-data molecular-dynamics mpi python	batch-jobs molecular-dynamics mpi programming programming-best-practices python

Projects

Project Title	Project Institution	Project Owner	Tags	Status
Machine learning for material property prediction	University of Maine Orono	Northeast Cyberteam	big-data, data-wrangling, computational-chemistry, molecular-dynamics, machine-learning, python, gpu	Complete
Understanding Mechanical Properties of Bio-interfaces with HPC Molecular Simulations	University of Vermont	Juan Vanegas	bioinformatics, computational-chemistry, gromacs, molecular-dynamics, mpi, python	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

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

Deborah Penchoff

University of Tennessee - Knoxville

Programs

Campus Champions

Roles

research computing facilitator

Expertise

abstract

access

adding-users

affiliations

+97 more tags

Lisa Perez

Texas A&M University

Programs

SWEETER

Roles

mentor, research computing facilitator, Affinity Group Leader

Lisa Perez photo

Expertise

computational-chemistry

gaussian

molecular-dynamics

quantum-mechanics

training

People with Interest

Xiaoqin Huang

Rice University

Programs

ACCESS CSSN

Roles

mentor, research computing facilitator, research software engineer, cssn

xqhuang at Rice

Interests

access-credits

access-website

adding-users

affinity-group

allocations-extension

+100 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

Lenore Martin

University of Rhoide Island

Programs

CAREERS

Roles

researcher/educator

Lenore in office

Interests

administering-hpc

ai

amber

anaconda

bioinformatics

+53 more tags