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Subroutine fix_atoms


\begin{boxedminipage}{\textwidth}
\begin{verbatim}call fix_atoms(this,index)\end{verbatim}
\end{boxedminipage}

This subroutine fixes a list of atoms. If the atoms are unconstrained then it simply sets move_mask to 0 and advance_verlet does nothing with them. If the atom is constrained then the situation is more complicated: if only one atom in a constrained group is fixed then this must be implemented as 3 constraints (the atom is constrained to the intersection of 3 planes). This is required so that the shake and rattle algorithms work correctly with any further constraints of which the atom is a part. Move_mask is also zeroed in this case.

this -- type(dynamicalsystem), intent(inout)

index -- integer, dimension(:), intent(in)

atom_type function

gabor 2009-06-30