Unverified Commit 6db41c67 authored by kt's avatar kt Committed by GitHub
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update modeller.addSolvent docstring (#3755)

* update modeller.addSolvent docstring

* update docstring for modeller.addSolvent
parent ae686364
...@@ -404,12 +404,19 @@ class Modeller(object): ...@@ -404,12 +404,19 @@ class Modeller(object):
between periodic copies to be achieved with a smaller box. The most compact option is a rhombic dodecahedron, between periodic copies to be achieved with a smaller box. The most compact option is a rhombic dodecahedron,
for which the box volume is 70.7% the volume of a cubic box with the same amount of padding. for which the box volume is 70.7% the volume of a cubic box with the same amount of padding.
There exist many different water models, many of which are very similar to each other. This method creates
preequilibrated water boxes for a limited set of water models. In most cases, they work equally well for other models
that involve the same number of particles. For example, to simulate a box of TIP3P-FB water, use this method to
create a box of TIP3P water, construct a System using TIP3P-FB parameters, and perform a local energy minimization
to correct for the small differences between the models. Likewise, a box of TIP4P-Ew water can be used for most
four site water models.
Parameters Parameters
---------- ----------
forcefield : ForceField forcefield : ForceField
the ForceField to use for determining van der Waals radii and atomic charges the ForceField to use for determining van der Waals radii and atomic charges
model : str='tip3p' model : str='tip3p'
the water model to use. Supported values are 'tip3p', 'spce', 'tip4pew', and 'tip5p'. the water model to use. Supported values are 'tip3p', 'spce', 'tip4pew', and 'tip5p'.
boxSize : Vec3=None boxSize : Vec3=None
the size of the box to fill with water the size of the box to fill with water
boxVectors : tuple of Vec3=None boxVectors : tuple of Vec3=None
......
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