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
...@@ -404,6 +404,13 @@ class Modeller(object): ...@@ -404,6 +404,13 @@ 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
......
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