fragmented interface

Method description

Fragments are defined as list of atoms (keyword fragments). Script geometry_fragmentation can be used to prepare these lists].
Calculation of the fragments can be carried out in electrostatic field simulating rest of the system using keyword polarized. Atomic charges on all atoms in the system must be provided, using keyword atomic_charges_read.
By default, second-order calculation is performed, breaking the system into fragments and all interactions in their pairs. Using keyword fragmentation_3rd_order, third-order elements can be added, what requires expensive calculation of all possible trimers of fragments in the system.
Optionally, the fragments can be calculated in basis set of the whole system using fragmentation_fullbasis keyword.

Preparation of fragmented calculations can be automated using script geometry_fragmentation.

Step by step tutorial on preparing fragmented calculation of a tetrapeptide using script geometry_fragmentation can be found here