Handling Forcefields and Interatomic Potentials in SEAMM
This section provides guidance for implementing a new forcefield or interatomic potential in SEAMM as well as for implementing a forcefield-based code. If you need a refressher about forcefields, or need to understand the terms used in this documentation to refer apects of forcefields, please see this section in the user manual Overview of Forcefields for an introduction. As noted there, forcefields and interatomic potentials are essentially the same thing, so we will tend to use the term ‘forcefield’ throughout.
In order to use a forcefield in a simulation the following steps are needed in general:
The user selects the forcefield or interatomic potentials to use.
The system is ‘atom typed’, i.e. atom types are associated with each relevant atom in the system.
The energy expression for the system is created and passed to the simulattion code along with the system itself.
Occasionally the second step, atom typing, is not needed or is minimal; however, this is the general flow in SEAMM.
The following sections will explore each phase in more depth