Commit 94f5f03d authored by peastman's avatar peastman
Browse files

Added CHARMM polarizable force field to the list of force fields in the manual

parent 615b18c2
......@@ -651,19 +651,20 @@ For the main force field, OpenMM provides the following options:
.. tabularcolumns:: |l|L|
================= ================================================================================
File Force Field
================= ================================================================================
amber96.xml AMBER96\ :cite:`Kollman1997`
amber99sb.xml AMBER99\ :cite:`Wang2000` with modified backbone torsions\ :cite:`Hornak2006`
amber99sbildn.xml AMBER99SB plus improved side chain torsions\ :cite:`Lindorff-Larsen2010`
amber99sbnmr.xml AMBER99SB with modifications to fit NMR data\ :cite:`Li2010`
amber03.xml AMBER03\ :cite:`Duan2003`
amber10.xml AMBER10
amoeba2009.xml AMOEBA 2009\ :cite:`Ren2002`. This force field is deprecated. It is
recommended to use AMOEBA 2013 instead.
amoeba2013.xml AMOEBA 2013\ :cite:`Shi2013`
================= ================================================================================
===================== ================================================================================
File Force Field
===================== ================================================================================
amber96.xml AMBER96\ :cite:`Kollman1997`
amber99sb.xml AMBER99\ :cite:`Wang2000` with modified backbone torsions\ :cite:`Hornak2006`
amber99sbildn.xml AMBER99SB plus improved side chain torsions\ :cite:`Lindorff-Larsen2010`
amber99sbnmr.xml AMBER99SB with modifications to fit NMR data\ :cite:`Li2010`
amber03.xml AMBER03\ :cite:`Duan2003`
amber10.xml AMBER10
amoeba2009.xml AMOEBA 2009\ :cite:`Ren2002`. This force field is deprecated. It is
recommended to use AMOEBA 2013 instead.
amoeba2013.xml AMOEBA 2013\ :cite:`Shi2013`
charmm_polar_2013.xml CHARMM 2013 polarizable force field\ :cite:`Lopes2013`
===================== ================================================================================
The AMBER files do not include parameters for water molecules. This allows you
......@@ -686,10 +687,10 @@ swm4ndp.xml SWM4-NDP water model\ :cite:`Lamoureux2006`
=========== ============================================
For the AMOEBA force field, only one explicit water model is currently available
and the water parameters are included in the file :code:`amoeba2009.xml`\ .
Also the AMOEBA force field file only includes the parameters for amino acids
and ions; nucleic acids will be included in a future release.
For the polarizable force fields (AMOEBA and CHARMM), only one explicit water model
is currently available and the water parameters are included in the same file as
the macromolecule parameters. Also, the polarizable force fields only include
parameters for amino acids and ions, not for nucleic acids.
If you want to include an implicit solvation model, you can also specify one of
the following files:
......
......@@ -215,6 +215,17 @@
type = {Journal Article}
}
@article{Lopes2013,
author = {Lopes, Pedro E. M. and Huang, Jing and Shim, Jihyun and Luo, Yun and Li, Hui and Roux, Benoît and MacKerell, Alexander D.},
title = {Polarizable Force Field for Peptides and Proteins Based on the Classical Drude Oscillator},
journal = {Journal of Chemical Theory and Computation},
volume = {9},
number = {12},
pages = {5430-5449},
year = {2013},
type = {Journal Article}
}
@article{Mahoney2000
author = {Mahoney, Michael W. and Jorgensen, William L.},
title = {A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions},
......
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