m3g/2021_FortranCon

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Created about 3 years ago
Updated 8 months ago

m3g/2021_FortranCon

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Simulation codes shown at the FortranCon 2021

packmol

Packmol - Initial configurations for molecular dynamics simulations

JuliaNotes.jl

A collection of examples and explanations about Julia

CellListMap.jl

Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbor lists, etc.

EasyFit.jl

Easy interface for obtaining fits for 2D data

ChunkSplitters.jl

Simple chunk splitters for parallel loop executions

Packmol.jl

The future of Packmol

jlcode_example

Example of the use of jlcode and the JuliaMono font to write Julia code in LaTeX

SPGBox.jl

Spectral Projected Gradient Method for Box-Constrained Minimization

ComplexMixtures.jl

Package to perform minimum-distance distribution analyses of complex solute-solvent interactions

PDBTools.jl

Simple structure and functions to read and write PDB files

lovoalign

MolSimToolkit.jl

A set of tools for analyzing molecular dynamics simulations

MolecularMinimumDistances.jl

Computes the set of minimum distances between to sets of particles, which can be grouped (like in molecules).

FundamentosDMC.jl

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

SolventShellInteractions.jl

Computes the interaction potential between a solute and the solvent molecules having at least one atom within a cutoff distance from the solute.

XEMMSB2021

Files for XEMMSB2021

CKP

BlockAverage.jl

Computes the block average and error of the mean of (time-dependent) data.

PackmolInputCreator.jl

Package to help creation of Packmol input files for mixtures.

gscore

DCAXL

Protein structure prediction using DCA and XL constraints with structure based models

MDLovoFit.jl

Julia wrapper for the MDLovoFit package

xlff

Statistical force-field for modeling protein structures using chemical cross-linking distance constraints

M3GTools

Tools to analyze MD simulations and other modeling data

SimulacoesTemplate.jl

Template de uma simulação básica para a disciplina Simulações

ComplexMixturesExamples

Examples provided for the ComplexMixtures package.

CellListMapArticleCodes

Code blocks of the CellListMap paper.

XLStats.jl

A package to analyze the correlations between structural distances and mass-spectrometry quantitative data of chemical-crosslinks obtained with SimXL

Polyurethanes.jl

topolink

2021_Bottino_Biserial

Data and examples of Bottino and Martínez, 2020.

2020_Piccoli

Input data for simulations of J. Mol. Liq. 320, 114347, 2020.

scf-imortal

SCF implementation for Francisco, Martínez and Martínez, J. Math. Chem. 40, 349-377, 2006.