Unverified Commit 334359e6 authored by Peter Eastman's avatar Peter Eastman Committed by GitHub
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Added documentation to clarify behavior of nonbonded exceptions (#3470)

* Added documentation to clarify behavior of nonbonded exceptions

* Added documentation to clarify behavior of nonbonded exceptions
parent 69d3772b
......@@ -236,6 +236,12 @@ where :math:`r_\mathit{cutoff}` is the cutoff distance and :math:`\epsilon_\math
the dielectric constant of the solvent. In the limit :math:`\epsilon_\mathit{solvent}` >> 1,
this causes the force to go to zero at the cutoff.
The reaction field approximation is not applied to nonbonded exceptions. They
are always evaluated at full strength, regardless of the cutoff distance. That
is because exceptions are primarily used to model 1-4 interactions, which are
really a type of bonded interaction. They are typically parametrized without a
cutoff together with the other bonded interactions.
Coulomb Interaction With Ewald Summation
========================================
......
......@@ -9,7 +9,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2021 Stanford University and the Authors. *
* Portions copyright (c) 2008-2022 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -353,6 +353,10 @@ public:
* Add an interaction to the list of exceptions that should be calculated differently from other interactions.
* If chargeProd and epsilon are both equal to 0, this will cause the interaction to be completely omitted from
* force and energy calculations.
*
* Regardless of the NonbondedMethod used by this Force, cutoffs are never applied to exceptions. That is because
* they are primarily used for 1-4 interactions, which are really a type of bonded interaction and are parametrized
* together with the other bonded interactions.
*
* In many cases, you can use createExceptionsFromBonds() rather than adding each exception explicitly.
*
......@@ -381,6 +385,10 @@ public:
* Set the force field parameters for an interaction that should be calculated differently from others.
* If chargeProd and epsilon are both equal to 0, this will cause the interaction to be completely omitted from
* force and energy calculations.
*
* Regardless of the NonbondedMethod used by this Force, cutoffs are never applied to exceptions. That is because
* they are primarily used for 1-4 interactions, which are really a type of bonded interaction and are parametrized
* together with the other bonded interactions.
*
* @param index the index of the interaction for which to get parameters
* @param particle1 the index of the first particle involved in the interaction
......
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