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
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 Web Site
AtomsMM is an OpenMM customization for the ATOMS group at UFRJ/Brazil
Shared Libraries for AtomsMM
Example Scripts using AtomsMM
Transport Properties from Molecular Dynamics Using Reciprocal-Space Correlation Analysis
Thermophysical properties for the masses
EmDee: A Molecular Dynamics Laboratory
A new LAMMPS fix style designed for Hybrid Monte Carlo simulations
A Fortran module for the definition and GPU-based evaluation of Matrix/Vector operations
Additional information about the manuscript "A New Formulation for the Concerted Alchemical Calculation of van der Waals and Coulomb Components of Solvation Free Energies".
The Julia Language: A fresh approach to technical computing.
A Neighbor List Handler for Molecular Simulation
OpenMM is a toolkit for molecular simulation using high performance GPU code.
Packmol
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Dispersed polymer configurations for Molecular Dynamics
A tool for performing post-processing of lammps log files
Additional information about the article "Revisiting the Pseudo-supercritical path Method: An Improved Formulation for the Alchemical Calculation of Solid-Liquid Coexistence"
Some useful shell scripts for academic writing and programming
A LAMMPS user package for alchemical free-energy calculations
A LAMMPS user package developed at ATOMS/UFRJ
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