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
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
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

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Projects

Project Title Sort descending	Project Institution	Project Owner	Tags	Status
Properties of Atomic Clusters	Murraystate	Vikram Gazula	molecular-dynamics, computational-chemistry, gaussian, batch-jobs	Recruiting
Solvation Shell and Ion Pair Species Geometries and Energetics of Magnesium and Zinc Ions	Centre College	Vikram Gazula	computational-chemistry, gaussian, molecular-dynamics	Recruiting

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

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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

Thomas Cheatham

University of Utah

Programs

Campus Champions, RMACC

Roles

mentor, research computing facilitator, domain champion

User

Expertise

community-outreach

computational-chemistry

gpu

management

molecular-dynamics

+2 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

People with Interest

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

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

Haley Michel

Virginia Polytechnic Institute and State University

Programs

ACCESS CSSN

Roles

cssn

Interests

charmm

computational-chemistry

gaussian

molecular-dynamics

namd

+1 more tags