GULP

class GULP

This interface supports energy and gradient evaluations with the GULP molecular mechanics package (version 5.2 or later)

A GULP Theory object can be specified as follows:

my_frag = Fragment(coords='...')

my_theory = GULP(frag=my_frag,
                 ff='...',
                 ...)

which would then be called as theory=my_theory in subsequent tasks.

General options

molecule

(default: False) Use molecular forcefield rules

conjugate

(default: True) Use conjugate gradients minimiser for shell relaxation