ATOMS: Applied Thermodynamics and Molecular Simulation

atoms-ufrj

Software Development at the ATOMS Research Group, Rio de Janeiro, Brasil

Rio de Janeiro, Brazil

http://atoms.peq.coppe.ufrj.br/

ATOMS: Applied Thermodynamics and Molecular Simulation's repositories

playmol

Playmol is a(nother) software for building molecular models

Language:FortranGPL-3.017 7 16

postlammps

A tool for performing post-processing of lammps log files

Language:Fortran13 40

atomsmm

AtomsMM is an OpenMM customization for the ATOMS group at UFRJ/Brazil

Language:PythonMIT8 6 1

fortrix

A Fortran module for the definition and GPU-based evaluation of Matrix/Vector operations

Language:FortranGPL-3.04 20

polybuild

Dispersed polymer configurations for Molecular Dynamics

Language:ShellMIT4 30

EmDee

EmDee: A Molecular Dynamics Laboratory

Language:FortranGPL-3.03 3 1

fix_hmc

A new LAMMPS fix style designed for Hybrid Monte Carlo simulations

Language:C++GPL-2.03 30

atoms_site

ATOMS Web Site

Language:JavaScript2 5 1

USER-ATOMS

A LAMMPS user package developed at ATOMS/UFRJ

Language:C++GPL-3.02 30

atomsmm_examples

Example Scripts using AtomsMM

Language:PythonMIT1 30

julia

The Julia Language: A fresh approach to technical computing.

Language:JuliaNOASSERTION1 30

NBLists

A Neighbor List Handler for Molecular Simulation

Language:Fortran1 30

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"

Language:Python1 10

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".

Language:Python030

atomsmm-lib

Shared Libraries for AtomsMM

Language:C++020

auxerre

Transport Properties from Molecular Dynamics Using Reciprocal-Space Correlation Analysis

Language:PythonMIT04 1

CoolProp

Thermophysical properties for the masses

Language:C++MIT030

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

Language:C++030

packmol

Packmol

Language:FortranNOASSERTION030

usefulscripts

Some useful shell scripts for academic writing and programming

Language:ShellMIT030

USER-ALCHEMICAL

A LAMMPS user package for alchemical free-energy calculations

Language:C++GPL-3.0030