soprano.calculate.gulp#
Classes and functions to carry out calculations using the bindings to GULP (General Utility Lattice Program), a software providing a lot of useful calculations with empirical force fields, partial charge calculations, Ewald summation of Coulombic interactions and more. GULP can be found at:
http://nanochemistry.curtin.edu.au/gulp/
It needs to be installed on your system to use any of the functionality provided here.
Modules