This interface provides a MM calculation of water, using the flexible SPC/Fw model[1]. It is intended for testing and demonstration purposes.
The interface implements a single unnamed method; 'method' keyword not necessary
This interface does not use any specific keywords
The following examples, along with all other files needed to run them, can be found in the directory cuby4/interfaces/water_ff/examples
#===============================================================================
# Water_ff example 1 - geometry optimization of water trimer
#===============================================================================
job: optimize
interface: water_ff
# Optimizing the intermolecular interactions requires tighter convergence limit:
opt_quality: 0.1
# The interface requires geometry built solely from water molecules,
# in the order OHHOHH...
geometry: |
O -0.084889 0.056804 0.05520
H 0.710375 0.517729 0.41397
H -0.890958 0.498588 0.41427
O 4.422945 -0.026001 -0.00720
H 4.446575 -0.955128 0.32095
H 4.445532 -0.084110 -0.99196
O 2.201771 1.306708 0.96998
H 2.989729 0.844404 0.59868
H 2.274831 1.268852 1.95294