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Stars
Parameter/topology editor and molecular simulator
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
CAES005 - Introdução à Programação Funcional
A set of tools for analyzing molecular dynamics simulations
How to install a conda environment for the group's tools and codes
Package to perform minimum-distance distribution analyses of complex solute-solvent interactions
agiliopadua / clandpol
Forked from paduagroup/clandpolPolarisable force field for ionic liquids
Tool to build force field input files for molecular simulation
Running a molecular simulation with the polarizable force field in LAMMPS
Computes the interaction potential between a solute and the solvent molecules having at least one atom within a cutoff distance from the solute.
Computes the block average and error of the mean of (time-dependent) data.
A collection of examples and explanations about Julia
Implementation of the TintiNet architecture for Julia
Course 18.S191 at MIT, Fall 2022 - Introduction to computational thinking with Julia
Package to help creation of Packmol input files for mixtures.
Material para el curso Fundamentos de Mecánica Estadística y Simulaciones: Simulación Computacional Avanzada en Química, Bioquímica y Ciencias de Materiales. CELFI/Universidad de Buenos Aires
Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbor lists, etc.
Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
Input data for simulations of J. Mol. Liq. 320, 114347, 2020.