Metadata-Version: 2.1
Name: chemstruct
Version: 2019.6.1
Summary: A package for structural analysis of atomic files
Home-page: https://github.com/pdemingos/chemstruct
Author: Pedro Guerra Demingos
Author-email: pdemingos@gmail.com
License: UNKNOWN
Description: # ChemStruct - Chemical Analysis Package
        
        ChemStruct is a package for structural analysis of atomic files (e.g. xyz files)
        as well as for assistance on molecular dynamics simulations. 
        
        Its main objective is to take an xyz file with nothing but atomic species
        and positions (and a 3x3 lattice matrix if the system is periodic) 
        and output a LAMMPS Data File ready for simulation, with the atoms 
        classified according to a force field and with the force field parameters
        already set for the existing atoms, bonds, angles and dihedrals. 
        The current version has the CHARMM General Force Field implemented in that way.
        
        Ready-to-run examples can be found in the directory with that name. 
        
        ```bash
        python3
        ```
        
        ```bash
        from chemstruct/quick import write_lmpdat
        write_lmpdat("yourdir/yourfile.xyz", "outdir/outfile.lmp")
        ```
        
        
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Description-Content-Type: text/markdown
