Commit 765e2740 authored by peastman's avatar peastman Committed by GitHub
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Merge pull request #1009 from leeping/master

AMBER-FB15 protein force field parameters
parents 27aed4e9 96fe37c7
...@@ -775,6 +775,8 @@ File Force Field ...@@ -775,6 +775,8 @@ File Force Field
:code:`amber99sbnmr.xml` Amber99SB with modifications to fit NMR data\ :cite:`Li2010` :code:`amber99sbnmr.xml` Amber99SB with modifications to fit NMR data\ :cite:`Li2010`
:code:`amber03.xml` Amber03\ :cite:`Duan2003` :code:`amber03.xml` Amber03\ :cite:`Duan2003`
:code:`amber10.xml` Amber10 (documented in the AmberTools_ manual as `ff10`) :code:`amber10.xml` Amber10 (documented in the AmberTools_ manual as `ff10`)
:code:`amberfb15.xml` AMBER-FB15\ :cite:`Wang2017`. Intramolecular parameters optimized with
ForceBalance using high-level ab initio data.
:code:`amoeba2009.xml` AMOEBA 2009\ :cite:`Ren2002`. This force field is deprecated. It is :code:`amoeba2009.xml` AMOEBA 2009\ :cite:`Ren2002`. This force field is deprecated. It is
recommended to use AMOEBA 2013 instead. recommended to use AMOEBA 2013 instead.
:code:`amoeba2013.xml` AMOEBA 2013\ :cite:`Shi2013` :code:`amoeba2013.xml` AMOEBA 2013\ :cite:`Shi2013`
......
...@@ -518,6 +518,18 @@ ...@@ -518,6 +518,18 @@
type = {Journal Article} type = {Journal Article}
} }
@article{Wang2017
author = {Wang, Lee-Ping and McKiernan, Keri A. and Gomes, Joseph and Beauchamp, Kyle A. and Head-Gordon, Teresa and Rice, Julia E. and Swope, William C. and Martínez, Todd J. and Pande, Vijay S.},
title = {Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15},
journal = {Journal of Physical Chemistry B},
volume = {0},
number = {ja},
pages = {null},
year = {2017},
type = {Journal Article}
doi = {10.1021/acs.jpcb.7b02320},
}
@article{Wennberg2015 @article{Wennberg2015
author = {Wennberg, Christian L. and Murtola, Teemu and Páll, Szilárd and Abraham, Mark J. and Hess, Berk and Lindahl, Erik}, author = {Wennberg, Christian L. and Murtola, Teemu and Páll, Szilárd and Abraham, Mark J. and Hess, Berk and Lindahl, Erik},
title = {Direct-Space Corrections Enable Fast and Accurate {Lorentz–Berthelot} Combination Rule {Lennard-Jones} Lattice Summation}, title = {Direct-Space Corrections Enable Fast and Accurate {Lorentz–Berthelot} Combination Rule {Lennard-Jones} Lattice Summation},
...@@ -528,4 +540,3 @@ ...@@ -528,4 +540,3 @@
year = {2015}, year = {2015},
type = {Journal Article} type = {Journal Article}
} }
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