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![\begin{boxedminipage}{\textwidth}
\begin{verbatim}call rattle(at,g,constraints,t, &
dt[,store_constraint_force])\end{verbatim}
\end{boxedminipage}](img146.png)
This is the RATTLE part of the SHAKE/RATTLE algorithm. It
adds forces to each atom which are in the directions of the
gradients of the constraint functions (evaluated at the NEW positions)
such that the constraints are obeyed to within the preset tolerance
by the new velocities.
- at -- type(atoms), intent(inout)
-
- g -- type(group), intent(in)
-
- constraints -- type(constraint), intent(inout), dimension(:)
-
- t -- real(dp), intent(in)
-
- dt -- real(dp), intent(in)
-
- store_constraint_force -- logical, optional, intent(in)
-
BONDLENGTH subroutine
gabor
2009-06-30