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@@ -35,7 +34,7 @@ To setup an environment for polyconstruct, run:
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pip install -r requirements.txt
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Then, build the PolyTop, PolyConf and PolyBuild packages:
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Then, build the *PolyTop*, *PolyConf* and *PolyBuild* packages:
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.. code-block:: python
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@@ -87,8 +86,8 @@ Monomer design
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For both *PolyBuild* and *PolyTop*, monomer parameters should include all monomer atoms that will be present
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in the simulation model of the final polymer, and dummy atoms correesponding to connectivity with adjacent monomers.
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The method for preparing monomer .itp depends on the choice of force field, and a number of suitable automated tools
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exist for small molecule parameterization such as the `Automated Topology Builder <https://atb.uq.edu.au>`,
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`antechamber <https://ambermd.org/antechamber/ac.html>`, and `LigParGen https://zarbi.chem.yale.edu/ligpargen/`.
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exist for small molecule parameterization such as the `Automated Topology Builder <https://atb.uq.edu.au>`_,
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`antechamber <https://ambermd.org/antechamber/ac.html>`_, and `LigParGen <https://zarbi.chem.yale.edu/ligpargen/>_`.
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Monomer coordinates and parameters used as inputs should be designed to reflect the state of the monomer
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in the mature polymer chain, rather than the isolated monomer molecule prior to polymerization. For example,
@@ -99,9 +98,8 @@ and not the ammonium and carboxylate groups found in the precursor amino acids.
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Monomer parameters should be designed in a manner consistent with the desired force field. We recommend you
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do not combine monomer parameters from different force field families in a single polymer.
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For *PolyConf* These coordinate files should represent a sensible monomer geometry as could be found in the final
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polymer. These might be created using tools like ChimeraX, with theoretical ideal bond lengths and
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polymer. These might be created using tools like `ChimeraX<https://www.cgl.ucsf.edu/chimerax/>`_, with theoretical ideal bond lengths and
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angles, by geometry optimization, or generated by automated parameterization tools. Additionally,
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it is often convenient if the monomer is in a conformation where atoms corresponding to adjacent monomers
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are as far as possible from other atoms, and pointed away from other attachment points.
@@ -114,7 +112,8 @@ Worked Examples
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PolyConf creates polymer coordinate files through the tiling and manipulation of monomer pdb files.
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There are several detailed examples of the use of PolyConf to create ensembles of starting
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conformations for a series of increasingly complex polymer architectures. These are contained in the PolyConf repository in the folder 'polyconstruct/polyconf_examples/' contained in the
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conformations for a series of increasingly complex polymer architectures. These are contained in the
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*PolyConf* repository in the folder `polyconstruct/polyconf_examples/` contained in the
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Here is one simple example, showing the construction of a linear polyethylenimine 128-mer.
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