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Maginn Research Group

Research group for Prof. Edward Maginn

21 followers
University of Notre Dame
https://sites.nd.edu/maginn-group/
@ejmaginn
ed@nd.edu

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Cassandra Cassandra Public

Cassandra is a Monte Carlo package to conduct atomistic simulations.

Fortran 36 20
mosdef_cassandra mosdef_cassandra Public

MoSDeF compatible wrapper for Cassandra Monte Carlo code

Python 11 13
PyLAT PyLAT Public

Python 95 49

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Showing 10 of 18 repositories

Cassandra Public
Cassandra is a Monte Carlo package to conduct atomistic simulations.

Fortran 36 GPL-3.0 20 36 4 Updated May 10, 2024
Sigmaussian Public

Python 0 0 0 0 Updated Mar 6, 2024
Polarizable-GAFF-input-files Public

0 0 0 0 Updated Feb 13, 2024
GSP Public

Python 0 1 0 0 Updated Dec 7, 2023
CECAM-workshop Public

Jupyter Notebook 1 0 0 0 Updated Sep 28, 2023
mosdef_cassandra Public
MoSDeF compatible wrapper for Cassandra Monte Carlo code

Python 11 MIT 13 14 3 Updated Sep 24, 2023
Validation-of-HFC-FFs Public
This repository provides sample LAMMPS input, output and post-processing files/scripts for the paper on FF validation of R32 and R125 MLD-tuned FFs.

Jupyter Notebook 0 0 0 0 Updated Sep 21, 2023
HREX-workflow-source-code Public
Example files for Gromacs and scripts of HREX workflow

Python 0 MIT 0 0 0 Updated Sep 5, 2023
widom_IL_examples Public
Examples showing how to perform Widom insertions with Cassandra on a trajectory generated by LAMMPS

Jupyter Notebook 0 MIT 0 0 0 Updated Aug 8, 2023
ACAL Public

Python 0 0 0 0 Updated Jun 7, 2023

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