mstk.forcefield.Padua

class mstk.forcefield.Padua(*files)

Generate ForceField from the force field file of fftool.

The fftool developed by Agilio Pauda use OPLS convention with extension of Drude polarization, which contains following terms:

The energy terms are in k/2 form for bond, angle, dihedral and improper. The length is in unit of Angstrom, and angle is in unit of degree. The energies for bond, angle and vdW are in unit of kJ/mol/A^2, kJ/mol/rad^2 and kJ/mol.

Several files can be read at one time. Only one ForceField object will be created and it will contain force field terms from all of the files.

A force field term describing one topology element should only appear once. If there are duplicated terms, an Exception will be raised.

Parameters:

files (list of str) –

forcefield
Type:

ForceField

Methods

__init__(*files)