Next: xTB
Up: Specification of Potentials
Previous: Welch
Contents
Specifies that each odata entry gives the centre of mass coordinates
of a rigid water molecule to be described by a TIPS potential[72] of type 1, 2, 3 or 4.
The Euler angles then follow all the centre of mass coordinates, again three per line.
Subroutines used: h2o.