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

Micholas Smith

University of Tennessee, Knoxville

Programs

ACCESS CSSN

Roles

cssn, CIP

Expertise

bash

batch-jobs

biology

c

+50 more tags

Paul Rulis

University of Missouri-Kansas City

Programs

Campus Champions

Roles

researcher/educator, research computing facilitator

Paul Rulis

Expertise

abstract

affiliations

ai

bash

batch-jobs

+81 more tags

Lenore Martin

University of Rhoide Island

Programs

CAREERS

Roles

researcher/educator

Lenore in office

Expertise

administering-hpc

amber

anaconda

backup

bash

+53 more tags

People with Interest

Ana Ayala Pazzi

Programs

ACCESS CSSN

Roles

student-facilitator

Interests

bioinformatics

biology

community-outreach

data-analysis

data-science

+9 more tags

Daniel Morales

Florida International University

Programs

Campus Champions

Roles

research computing facilitator, student champion

Photo of Daniel Morales

Interests

access

access-allocations

allocation-management

bioinformatics

biology

+17 more tags

Alison McClellan

Programs

ACCESS CSSN

Roles

student-facilitator

woman facing camera on a sunny day with bay in background

Interests

abstract

arcgis

biology

gis

jupyterhub

+8 more tags