Unverified Commit bc6fe729 authored by Yulian Manchev's avatar Yulian Manchev Committed by GitHub
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Update patch documentation (#5208)



* Update patch documentation

Clarified the definition and purpose of patches.

* Fix typo in RemoveExternalBond tag description

* Update wording in patches

* A few edits to the description of patches

---------
Co-authored-by: default avatarPeter Eastman <peter.eastman@gmail.com>
parent 10b23bf0
...@@ -202,13 +202,15 @@ of the site position in the local coordinate system), and :code:`wo1`\ , ...@@ -202,13 +202,15 @@ of the site position in the local coordinate system), and :code:`wo1`\ ,
<Patches> <Patches>
========= =========
A "patch" is a set of rules for modifying a residue template (or possibly multiple A "patch" is a set of rules for creating new residue templates from existing ones.
templates at once). For example a terminal amino acid is slightly different from These new templates should match a different set of residues contained in the topology;
therefore a patch must specify a change in atoms and bonds.
For example a terminal amino acid contains slightly different atoms than
one in the middle of a chain. A force field could of course define multiple one in the middle of a chain. A force field could of course define multiple
templates for each amino acid (standard, N-terminal, C-terminal, and monomer), templates for each amino acid (standard, N-terminal, C-terminal, and monomer),
but since the modifications are the same for nearly all amino acids, it is simpler but since the modifications are the same for nearly all amino acids, it is simpler
to include only the "standard" templates, along with a set of patches for to include only the "standard" templates, along with a set of patches which are used to
modifying terminal residues. create templates matching terminal residues.
Here is an example of a patch definition: Here is an example of a patch definition:
...@@ -245,7 +247,7 @@ contain any of the following tags: ...@@ -245,7 +247,7 @@ contain any of the following tags:
template should be removed. It specifies the names of the two bonded atoms. template should be removed. It specifies the names of the two bonded atoms.
* An :code:`<AddExternalBond>` tag indicates that a new external bond should be * An :code:`<AddExternalBond>` tag indicates that a new external bond should be
added to the template. It specifies the name of the bonded atom. added to the template. It specifies the name of the bonded atom.
* A :code:`<RemoveExternalBond>` tag indicates that an external bond aleady * A :code:`<RemoveExternalBond>` tag indicates that an external bond already
present in the template should be removed. It specifies the name of the present in the template should be removed. It specifies the name of the
bonded atom. bonded atom.
...@@ -273,7 +275,7 @@ is done with an :code:`<ApplyToResidue>` tag: ...@@ -273,7 +275,7 @@ is done with an :code:`<ApplyToResidue>` tag:
... ...
</Patch> </Patch>
A patch can alter multiple templates at once. This is useful for creating bonds A patch can be applied to multiple templates at once. This is useful for creating bonds
between molecules, and allows the atom types in one residue to depend on the between molecules, and allows the atom types in one residue to depend on the
identity of the other residue it is bonded to. To create a multi-residue patch, identity of the other residue it is bonded to. To create a multi-residue patch,
added a :code:`residues` attribute to the :code:`<Patch>` tag specifying how many added a :code:`residues` attribute to the :code:`<Patch>` tag specifying how many
......
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