Martínez Molecular Modeling Group
Institute of Chemistry - University of Campinas (UNICAMP) - BrazilCampinas, SP, Brazil
Pinned Repositories
2021_FortranCon
Simulation codes shown at the FortranCon 2021
CellListMap.jl
Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbor lists, etc.
ComplexMixtures.jl
Package to perform minimum-distance distribution analyses of complex solute-solvent interactions
EasyFit.jl
Easy interface for obtaining fits for 2D data
JuliaNotes.jl
A collection of examples and explanations about Julia
lovoalign
packmol
Packmol - Initial configurations for molecular dynamics simulations
Packmol.jl
The future of Packmol
PDBTools.jl
Simple structure and functions to read and write PDB files
topolink
Topolink
Martínez Molecular Modeling Group's Repositories
m3g/packmol
Packmol - Initial configurations for molecular dynamics simulations
m3g/JuliaNotes.jl
A collection of examples and explanations about Julia
m3g/CellListMap.jl
Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbor lists, etc.
m3g/EasyFit.jl
Easy interface for obtaining fits for 2D data
m3g/2021_FortranCon
Simulation codes shown at the FortranCon 2021
m3g/Packmol.jl
The future of Packmol
m3g/jlcode_example
Example of the use of jlcode and the JuliaMono font to write Julia code in LaTeX
m3g/SPGBox.jl
Spectral Projected Gradient Method for Box-Constrained Minimization
m3g/ComplexMixtures.jl
Package to perform minimum-distance distribution analyses of complex solute-solvent interactions
m3g/PDBTools.jl
Simple structure and functions to read and write PDB files
m3g/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
m3g/lovoalign
m3g/MolecularMinimumDistances.jl
Computes the set of minimum distances between to sets of particles, which can be grouped (like in molecules).
m3g/MolSimToolkit.jl
A set of tools for analyzing molecular dynamics simulations
m3g/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.
m3g/XEMMSB2021
Files for XEMMSB2021
m3g/BlockAverage.jl
Computes the block average and error of the mean of (time-dependent) data.
m3g/PackmolInputCreator.jl
Package to help creation of Packmol input files for mixtures.
m3g/MDLovoFit.jl
Julia wrapper for the MDLovoFit package
m3g/stride
The original implementation of the structure identification (STRIDE) algorithm to identify protein secondary structure elements
m3g/CellListMapArticleCodes
Code blocks of the CellListMap paper.
m3g/ComplexMixturesExamples
Examples provided for the ComplexMixtures package.
m3g/2023_AFP-LM_BpdA
m3g/2024_Ramos_Martinez_BGHI
Data for Ramos, Martínez, 2024
m3g/atd_scripts
Anistropic Thermal Diffusion scripts - http://leandro.iqm.unicamp.br/atd-scripts
m3g/AtomDistances.jl
Simple script to illustrate how to compute distance-dependent properties using Chemfiles, PDBTools, etc.
m3g/m3g.github.io
Martínez Molecular Modeling Group
m3g/MCKin
Computes using a MC simulation the mean first-passage times between every pair of reaction coordinates, given a PMF
m3g/mdanalysis
m3g/MDLovoFit
MDLovoFit is a package for the analysis of the mobility and structural fluctuation in Molecular Dynamics simulations. It allows the automatic identification of rigid and mobile regions of protein structures.