TIPnP Water

The TIPnP intermolecular water potentials are specified by the keyword TIP. n=1 through 5 are currently coded. For $ N$ water molecules the first $ N$ lines of the coords file are the coordinates of a reference origin in each of $ N$ rigid molecules, and the next $ N$ lines are angle-axis coordinates. The same convention is used in the output file lowest. The lowest minima are also dumped in xyz format in the file tip.xyz.



David Wales 2017-11-23