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
Aya Nawano	rcf	lammps materials-science molecular-dynamics	anaconda bash batch-jobs benchmarking c c++ charmm compiling more...
Danial Ahmed	student facilitator	community-outreach matlab molecular-dynamics
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...
Jesse Sandberg	student facilitator	management molecular-dynamics professional-development project-management python workforce-development	bash c++ computational-chemistry deep-learning gis machine-learning management matlab more...
Lenore Martin	researcher/educator	administering-hpc amber anaconda backup bash bioinformatics biology charmm more...	administering-hpc ai amber anaconda bioinformatics biology charmm community-outreach more...

Projects

Project Title	Project Institution	Project Owner	Tags	Status
Steered Molecular Dynamics Simulations on Human beta Defensin Crossing Model Bacterial Lipid Membranes	University of Rhode Island	Gaurav Khanna	molecular-dynamics	In Progress
Developing machine learning interatomic potentials for classical molecular dynamics simulations of complex perovskites	University of Rhode Island	Gaurav Khanna	machine-learning, molecular-dynamics	In Progress
Electrostatics of the GABA(A) receptor pore	Rutgers University–Camden	Galen Collier	bash, molecular-dynamics, namd, programming, programming-best-practices, scripting, slurm	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

There are no Engagements associated with this topic. View All Engagements.

People with Expertise

Sebastian Sensale

Cleveland State University

Programs

Campus Champions

Roles

research computing facilitator

Sebastian Sensale

Expertise

amber

bash

bridges-2

expanse

lammps

+5 more tags

masoud keramati

Northeastern University

Programs

ACCESS CSSN

Roles

student-facilitator, cssn

Expertise

administering-hpc

allocation-management

amber

bash

batch-jobs

+18 more tags

Balamurugan Desinghu

Rutgers, the State University of New Jersey

Programs

ACCESS CSSN, Campus Champions, CAREERS, Northeast

Roles

mentor, researcher/educator, research computing facilitator, cssn, Consultant

Bala Desinghu Photo

Expertise

ai

anaconda

api

bash

batch-jobs

+84 more tags

People with Interest

Emanuela Riglioni

Programs

ACCESS CSSN

Roles

student-facilitator

Portrait E.Riglioni

Interests

ai

anaconda

api

aws

azure

+40 more tags

Parameshwaran Pasupathy

Rutgers University - New Brunswick

Programs

ACCESS CSSN, CAREERS

Roles

student-facilitator

Interests

abaqus

bash

batch-jobs

big-data

comsol

+40 more tags

Balamurugan Desinghu

Rutgers, the State University of New Jersey

Programs

ACCESS CSSN, Campus Champions, CAREERS, Northeast

Roles

mentor, researcher/educator, research computing facilitator, cssn, Consultant

Bala Desinghu Photo

Interests

affinity-group

ai

allocations-proposal

amber

anaconda

+115 more tags