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tsoc
openmm
Commits
94f5f03d
Commit
94f5f03d
authored
Jul 14, 2014
by
peastman
Browse files
Added CHARMM polarizable force field to the list of force fields in the manual
parent
615b18c2
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-17
docs/usersguide/application.rst
docs/usersguide/application.rst
+18
-17
docs/usersguide/references.bib
docs/usersguide/references.bib
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docs/usersguide/application.rst
View file @
94f5f03d
...
@@ -651,9 +651,9 @@ For the main force field, OpenMM provides the following options:
...
@@ -651,9 +651,9 @@ For the main force field, OpenMM provides the following options:
..
tabularcolumns
::
|
l
|
L
|
..
tabularcolumns
::
|
l
|
L
|
=================
================================================================================
=================
====
================================================================================
File
Force
Field
File
Force
Field
=================
================================================================================
=================
====
================================================================================
amber96
.
xml
AMBER96
\
:
cite
:`
Kollman1997
`
amber96
.
xml
AMBER96
\
:
cite
:`
Kollman1997
`
amber99sb
.
xml
AMBER99
\
:
cite
:`
Wang2000
`
with
modified
backbone
torsions
\
:
cite
:`
Hornak2006
`
amber99sb
.
xml
AMBER99
\
:
cite
:`
Wang2000
`
with
modified
backbone
torsions
\
:
cite
:`
Hornak2006
`
amber99sbildn
.
xml
AMBER99SB
plus
improved
side
chain
torsions
\
:
cite
:`
Lindorff
-
Larsen2010
`
amber99sbildn
.
xml
AMBER99SB
plus
improved
side
chain
torsions
\
:
cite
:`
Lindorff
-
Larsen2010
`
...
@@ -663,7 +663,8 @@ amber10.xml AMBER10
...
@@ -663,7 +663,8 @@ amber10.xml AMBER10
amoeba2009
.
xml
AMOEBA
2009
\
:
cite
:`
Ren2002
`.
This
force
field
is
deprecated
.
It
is
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
.
amoeba2013
.
xml
AMOEBA
2013
\
:
cite
:`
Shi2013
`
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
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`
...
@@ -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
For
the
polarizable
force
field
s
(
AMOEBA
and
CHARMM
)
,
only
one
explicit
water
model
and
the
water
parameters
are
included
in
the
file
:
code
:`
amoeba2009
.
xml
`\
.
is
currently
available
and
the
water
parameters
are
included
in
the
same
file
as
Also
the
AMOEBA
force
field
file
only
include
s
the
parameters
for
amino
acids
the
macromolecule
parameters
.
Also
,
the
polarizable
force
field
s
only
include
and
ions
;
nucleic
acids
will
be
included
in
a
future
release
.
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
If
you
want
to
include
an
implicit
solvation
model
,
you
can
also
specify
one
of
the
following
files
:
the
following
files
:
...
...
docs/usersguide/references.bib
View file @
94f5f03d
...
@@ -215,6 +215,17 @@
...
@@ -215,6 +215,17 @@
type = {Journal Article}
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
@article
{
Mahoney2000
author
=
{Mahoney,
Michael
W.
and
Jorgensen,
William
L.
}
,
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},
title = {A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions},
...
...
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