Interface water_ff

This interface provides a MM calculation of water, using the flexible SPC/Fw model[1]. It is intended for testing and demonstration purposes.

  1. Journal of Chemical Physics 124, 024503 (2006)

Methods and capabilities

The interface implements a single unnamed method; 'method' keyword not necessary

Keywords used

This interface does not use any specific keywords

Examples

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