Category : Software

L. Martínez, CellListMap.jl: Efficient and customizable cell list implementation for calculation of pairwise particle properties within a cutoff. Computer Physics Communications, 279, 108452, 2022. https://doi.org/10.1016/j.cpc.2022.108452

Scripts that allows to perform nonequilibrium free-energy calculations of fluid-phase systems using LAMMPS code. Details about the code implementation, capabilities and obtained results with these

ComplexMixtures is a Julia package to study the solute and solvent interactions of mixtures of molecules of complex shape. Conventional radial distribution functions are not

BioNetComp compares two biologial networks from a list of genes/proteins. It provides both an easy-to-use object-oriented Python API and a command-line interface (CLI) for network

OmpCloud is a toolset that allows you to use the cloud as an OpenMP offloading device. While offloading has been widely used to move computations

A Web-Based Platform for the Annotation, Analysis and Visualization of Protein-Metabolite-Gene-Drug Interactions by Integrating a Variety of Data Sources and Tools The Integrated Interactome System

PGA was developed using PERL scripts for running in Linux system and integrates various software for read mapping, de novo assembling and scaffolding. PGA works

Cellulose-builder is a user-friendly program that builds crystalline structures of cellulose of different sizes and geometries. The program generates Cartesian coordinates for all atoms of

High Performance Collision Cross Section Calculation – HPCCS The High Performance Collision Cross Section (HPCCS) is a new software for fast and accurate calculation of

TOPOLINK is a package to compute topological distances between atoms on the surface of proteins and validate structural models using cross-linking experimental data. Available at: