m3g Goto Github PK

2019_complementarity_dca_vs_xl

Data and scripts associated to the 2019 article on the Complementarity of DCA and XL structural information

2020_piccoli

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

2021_bottino_biserial

Data and examples of Bottino and Martínez, 2020.

2021_fortrancon

Simulation codes shown at the FortranCon 2021

2023_afp-lm_bpda

2024_ramos_martinez_bghi

Data for Ramos, Martínez, 2024

atd_scripts

Anistropic Thermal Diffusion scripts - http://leandro.iqm.unicamp.br/atd-scripts

atomdistances.jl

Simple script to illustrate how to compute distance-dependent properties using Chemfiles, PDBTools, etc.

blockaverage.jl

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

celllistmap.jl

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

celllistmaparticlecodes

Code blocks of the CellListMap paper.

celllistmapbenchmarks.jl

Benchmarks and examples for the CellListMap.jl package.

ckp

complexmixtures.jl

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

complexmixturesexamples

Examples provided for the ComplexMixtures package.

crfit

constraint fitting program

dcaxl

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

easyfit.jl

Easy interface for obtaining fits for 2D data

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

grandedesafio

Aplicativo do Grande Desafio CCES / Museu de Exploratório de Ciências / UNICAMP

gscore

jlcode_example

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

jplexl

julianotes.jl

A collection of examples and explanations about Julia

lovoalign

m3g.github.io

Martínez Molecular Modeling Group

m3gtools

Tools to analyze MD simulations and other modeling data

mckin

Computes using a MC simulation the mean first-passage times between every pair of reaction coordinates, given a PMF

mdanalysis

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.