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packmol
Packmol - Initial configurations for molecular dynamics simulationsJuliaNotes.jl
A collection of examples and explanations about JuliaCellListMap.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 dataChunkSplitters.jl
Simple chunk splitters for parallel loop executions2021_FortranCon
Simulation codes shown at the FortranCon 2021Packmol.jl
The future of Packmoljlcode_example
Example of the use of jlcode and the JuliaMono font to write Julia code in LaTeXSPGBox.jl
Spectral Projected Gradient Method for Box-Constrained MinimizationComplexMixtures.jl
Package to perform minimum-distance distribution analyses of complex solute-solvent interactionsPDBTools.jl
Simple structure and functions to read and write PDB fileslovoalign
MolSimToolkit.jl
A set of tools for analyzing molecular dynamics simulationsMolecularMinimumDistances.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 AiresSolventShellInteractions.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 XEMMSB2021CKP
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 modelsMDLovoFit.jl
Julia wrapper for the MDLovoFit packagexlff
Statistical force-field for modeling protein structures using chemical cross-linking distance constraintsM3GTools
Tools to analyze MD simulations and other modeling dataSimulacoesTemplate.jl
Template de uma simulação básica para a disciplina SimulaçõesComplexMixturesExamples
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 SimXLPolyurethanes.jl
topolink
Topolink2021_Bottino_Biserial
Data and examples of Bottino and Martínez, 2020.scf-imortal
SCF implementation for Francisco, Martínez and Martínez, J. Math. Chem. 40, 349-377, 2006.Love Open Source and this site? Check out how you can help us