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Multiple Time Steps Algorithms For Large Size Flexible
Systems with Strong Electrostatic Interactions
In the previous sections we have described how to obtain multiple time
step integrators given a certain potential subdivision and have
provided simple examples of potential subdivision based on the
inter/intra molecular separation. Here, we focus on the time scale
separation of model potentials of complex molecular systems.
Additionally, we provide a general potential subdivision applying to
biological systems, as well as to many other interesting chemical
systems including liquid crystals. This type of systems are typically
characterized by high flexibility and strong Coulombic intermolecular
interactions. Schematically, we can then write the potential
as
due to two contributions:
Here, the ``bonded'' or intramolecular part
is fast and is
responsible for the flexibility of the system. The
``non bonded'' or intermolecular (or intergroup) term
is
dominated by Coulombic interactions. The aim of the following sections
is to describe a general protocol for the subdivision of such forms of the
interaction potential and to show how to obtain reasonably efficient and
transferable multiple time step integrators valid for any complex
molecular system.
Subsections
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