Python output_gro Examples

Example #1

File: gro_tools.py Project: tarbaig/simpy

def main():
    coords, box = parse_gro('conf999.gro')
    enlarge(coords, box, dx, dy, dz):
    output_gro(coords, box)

Example #2

def main():
    pbc, coords = parse_pdb('layer.pdb')
    coords_gro, box = pdb2gro(coords, pbc)
    from gro import output_gro
    output_gro(coords_gro, box)

Example #3

File: pdb_tools.py Project: carlos-salgado/simpy

def main():
    pbc, coords = parse_pdb('layer.pdb')
    coords_gro, box = pdb2gro(coords, pbc)
    from gro import output_gro
    output_gro(coords_gro, box)