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 Sort descending	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

Alexandra Lamtyugina

University of Chicago

Programs

ACCESS CSSN

Roles

student-facilitator

Photo of Alexandra Lamtyugina

Expertise

benchmarking

big-data

c++

compiling

computational-chemistry

+17 more tags

Ajay Khanna

University of California Merced

Programs

Campus Champions

Roles

student champion

Expertise

amber

bash

batch-jobs

c++

containers

+25 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

Russell Hofmann

Internet2

Programs

ACCESS CSSN

Roles

mentor, cssn

Interests

administering-hpc

cluster-support

computational-chemistry

data-analysis

data-science

+17 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

Mark Perri

Sonoma State University

Programs

Campus Champions

Roles

researcher/educator, research computing facilitator

Interests

computational-chemistry

docker

gamess

jupyterhub

molecular-dynamics

+3 more tags