atoms-ufrj Goto Github PK
Name: ATOMS: Applied Thermodynamics and Molecular Simulation
Type: Organization
Bio: Software Development at the ATOMS Research Group, Rio de Janeiro, Brasil
Location: Rio de Janeiro, Brazil
ATOMS: Applied Thermodynamics and Molecular Simulation's Projects
atoms_site
ATOMS Web Site
atomsmm
AtomsMM is an OpenMM customization for the ATOMS group at UFRJ/Brazil
atomsmm-lib
Shared Libraries for AtomsMM
atomsmm_examples
Example Scripts using AtomsMM
auxerre
Transport Properties from Molecular Dynamics Using Reciprocal-Space Correlation Analysis
coolprop
Thermophysical properties for the masses
emdee
EmDee: A Molecular Dynamics Laboratory
fix_hmc
A new LAMMPS fix style designed for Hybrid Monte Carlo simulations
fortrix
A Fortran module for the definition and GPU-based evaluation of Matrix/Vector operations
jctc-lbf-paper
Additional information about the manuscript "A New Formulation for the Concerted Alchemical Calculation of van der Waals and Coulomb Components of Solvation Free Energies".
julia
The Julia Language: A fresh approach to technical computing.
nblists
A Neighbor List Handler for Molecular Simulation
openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
packmol
Packmol
playmol
Playmol is a(nother) software for building molecular models
polybuild
Dispersed polymer configurations for Molecular Dynamics
postlammps
A tool for performing post-processing of lammps log files
pscp-article-2023
Additional information about the article "Revisiting the Pseudo-supercritical path Method: An Improved Formulation for the Alchemical Calculation of Solid-Liquid Coexistence"
usefulscripts
Some useful shell scripts for academic writing and programming
user-alchemical
A LAMMPS user package for alchemical free-energy calculations
user-atoms
A LAMMPS user package developed at ATOMS/UFRJ
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