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Water Models
NAMD currently supports the 3-site TIP3P water model,
the 4-site TIP4P water model,
and the 5-site SWM4-NDP water model
(from the Drude force field) [50].
TIP3P is the current default water model.
Usage of alternative water models is described below.
- waterModel
using which water model?
Acceptable Values: tip3, tip4, swm4
Default Value: tip3
Description: Specifies the water model to be used.
When using the TIP3P water model, the ordering of atoms within each
TIP3P water molecule must be oxygen, hydrogen, hydrogen.
When using the TIP4P water model, the ordering of atoms within each
TIP4P water molecule must be oxygen, hydrogen, hydrogen, lone pair.
When using the SWM4-NDP water model,
the ordering of atoms within each SWM4-NDP water molecule
must be oxygen, Drude particle, lone pair, hydrogen, hydrogen.
Alternative orderings will fail.
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