= Fragmenting Molecules =

In the following we use molecuilder to generate all possible fragments of a given molecule:
{{{
./molecuilder -i <input> -I --fragment-molecule ./ --distance 2. --order 4
}}}
which takes the file ''<input>'', creates the bond graph (''--I''), and fragments the molecule up to order 4 (''--order'').

This will create files ''!BondFragment###.conf'' (and with ''.in'' suffix, too) in the current (''./'') directory where ''###'' starts at 0 and counts through all created fragments.

These can subsequently be used with PCP or MPQC to calculate the fragment energy.