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...
Balamurugan 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...
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 training
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	computational-chemistry data-analysis data-science dft gaussian genomics gromacs kubernetes more...	administering-hpc cluster-support computational-chemistry data-analysis data-science gaussian genomics gromacs more...
Sean Anderson	Campus Champions	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...
Sebastian Sensale	Campus Champions	amber bash bridges-2 expanse lammps matlab molecular-dynamics namd 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

Users

Name	Roles	Skills	Interests
Balamurugan 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...
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

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

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People with Expertise

Danial Ahmed

JP Stevens

Programs

CAREERS

Roles

student-facilitator

Expertise

community-outreach

matlab

molecular-dynamics

Russell Hofmann

Internet2

Programs

ACCESS CSSN

Roles

mentor, cssn

Expertise

computational-chemistry

data-analysis

data-science

dft

gaussian

+12 more tags

Sean Anderson

Wake Forest University

Programs

Campus Champions

Roles

student-facilitator, mentor, research computing facilitator

Sean Anderson

Expertise

administering-hpc

anaconda

bash

batch-jobs

benchmarking

+47 more tags

People with Interest

Russell Hofmann

Internet2

Programs

ACCESS CSSN

Roles

mentor, cssn

Interests

administering-hpc

cluster-support

computational-chemistry

data-analysis

data-science

+17 more tags

Aya Nawano

Yale University

Programs

CAREERS, ACCESS CSSN

Roles

research computing facilitator, cssn

A woman wearing a white blouse smiling

Interests

anaconda

bash

batch-jobs

benchmarking

c

+42 more tags

Emanuela Riglioni

Programs

ACCESS CSSN

Roles

student-facilitator

Portrait E.Riglioni

Interests

ai

anaconda

api

aws

azure

+40 more tags