Software Section for Download

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In this section you can find programs for download for free. These include software for windows dedicated to data collection and analysis (that will be made available soon), and also, several codes to perform "data farming" from Molecular Dynamics Simulations.

Please, if this software was useful for your research and if indicated, please cite them in your publications.

 

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DLPGEN is a program that generates CONFIG and FIELD files for DLPOLY program, and *.itp, *.top and PDB files for GROMACS. As main feature, it generates configurations with the molecules distributed as in crystal structures. This program is also able to prepare the input files to perform simulations using the two shell (Drude) models implemented in DLPOLY. As a downside, only force fields like OPLS or AMBER are supported. Finally, with the aid of ForConX, it is also possible to generate input files for CHARMM, LAMMPS and AMBER. For more information and to download the program, please follow the link below.

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AGGREGATES is a computer program that can be used to study the aggregation of molecules in molecular dynamic simulations results. Besides calculating several statistical properties relating the size distribution of the aggregates, the program is also able to perform volumetric and shape analysis of the aggregates, compute Spatial Distribution Functions (SDF), Combined Distribution Functions (CDF), perform molecular conformation analysis and do a First Shell Analysis (FSA). It is currently designed to read trajectory files from DLPOLY, CHARMM, GROMACS and LAMMPS, and it can also read PDB files. To find more information about the program follow the link below.

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Strfact is a software packge for analysis of trajectory data computed using DLPOLY, CHARMM, GROMACS and LAMMPS. It is currently able to compute total scattering factors of systems containing C, H, O, N, F, P, S, Cl and Fe. Furthermore, radial distribution functions can be computed and converted into scattering factors.