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!Method description !Features * Fragments are defined as list of atoms (keyword [fragments|./keywords.html#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|./keywords.html#polarized]. Atomic charges on all atoms in the system must be provided, using keyword [atomic_charges_read|./keywords.html#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|./keywords.html#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|./keywords.html#fragmentation_fullbasis] keyword. !Tools Preparation of fragmented calculations can be automated using script [geometry_fragmentation]. !Tutorial Step by step tutorial on preparing fragmented calculation of a tetrapeptide using script [geometry_fragmentation] can be found [here|fragmentation tutorial]
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