TIP4P water model
Pankaj Mishra
pkmis... at gmail.com
Fri Sep 7 08:50:28 UTC 2012
Dear All,
I am interested to use TIP4P/TIP5P water model in CP2K for
FIST calculation. But i have noticed (from Fist test directories) that i
need to define the xyz coordinates for all 4/5 points of a single water
molecule in the coordinate file. We generally create water box with the
coordinates of H-O-H only. May i request to you to let me know for any
method if it exits in CP2K, for using TIP4P/TIP5P model by just using the
potential of 4/5 points and xyz coordinates of H-O-H only? Please let me if
something exists.
Thank you so much
Pankaj
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