Software for constructing initial configurations for Molecular Dynamics Simulations based on packing optimization.
Software
A package to study the structure of solutions of complex solutes and solvents.
A Julia package providing various tools to analyze molecular simulations and write custom analysis tools.
A Julia package to manipulate PDB files.
CellListMap.jl is a general, efficient and customizable implementation of cell lists, which allows the computation of general properties dependent on distances of particles within a cutoff, for example short-range potentials, forces, neighbour lists, etc.
LovoAlign
Performs customizable rigid-body structural alignment using convergent algorithms based on Low-Order-Value-Optimization theory.
TopoLink
Software for the evaluation of structural models using chemical crosslinking mass spectrometry data.
MDLovoFit
Robust alignment method for the automatic classification of conserved and flexible substructures in MD simulations.
A Julia package to compute protein secondary structures with STRIDE or DSSP.
A package to facilitate the parallelization of Julia code by splitting the workload into chunks.
Atd-Scripts
This is a collection of scripts to run the Anisotropic Thermal Difusion method, as described in this paper.
Easy interface for fitting 2D data in Julia.
LovoFit
Performs linear fitting of perhaps multidimensional data with the automatic elimination of outliers.
Utils
Some utility programs to analyze data. And the script coding the pathdriven method of SMD with variable directions.