autosolvate.autosolvate.AmberParamsBuilder

class autosolvate.autosolvate.AmberParamsBuilder(xyzfile: str, name='', resname='', charge=0, spinmult=1, charge_method='resp', folder='/home/docs/checkouts/readthedocs.org/user_builds/autosolvate/checkouts/py312/docs/', **kwargs)

This class handles the Amber parameter creation for one single molecule. 1. Generate standard pdb 2. AnteChamber or Gaussian charge fitting 3. Tleap create Lib Others work with similar function: acpype

__init__(xyzfile: str, name='', resname='', charge=0, spinmult=1, charge_method='resp', folder='/home/docs/checkouts/readthedocs.org/user_builds/autosolvate/checkouts/py312/docs/', **kwargs)

Methods

__init__(xyzfile[, name, resname, charge, ...])
build()
build_resp_gaussian()