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acal

cassandra

Cassandra is a Monte Carlo package to conduct atomistic simulations.

cecam-workshop

generic-repository

gsp

hrex-workflow-source-code

Example files for Gromacs and scripts of HREX workflow

lammpspostanalysis

mbar-aimoli

Examples showing how to use MBAR with LAMMPS (see Fluid Phase Equil. 368, (2014) 80-90

mbuild

A hierarchical, component based molecule builder

mosdef_cassandra

MoSDeF compatible wrapper for Cassandra Monte Carlo code

polarizable-gaff-input-files

public-presentations

Talks and presentations given by group members

pylat

sigmaussian

sp_ml_cc

GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"

unicamp-workshop

This repository contains the files for the molecular simulation workshop at the State University of Campinas, Brazil.

validation-of-hfc-ffs

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.

viscal

widom_il_examples

Examples showing how to perform Widom insertions with Cassandra on a trajectory generated by LAMMPS