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tsoc
openmm
Commits
1f54f70c
Commit
1f54f70c
authored
Jul 31, 2014
by
peastman
Browse files
Fixed lots of errors in User Guide, especially in equations
parent
4fccce3e
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3
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-73
docs-source/usersguide/application.rst
docs-source/usersguide/application.rst
+8
-0
docs-source/usersguide/library.rst
docs-source/usersguide/library.rst
+2
-2
docs-source/usersguide/theory.rst
docs-source/usersguide/theory.rst
+69
-71
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docs-source/usersguide/application.rst
View file @
1f54f70c
...
@@ -723,6 +723,12 @@ produce an error since no water parameters are defined:
...
@@ -723,6 +723,12 @@ produce an error since no water parameters are defined:
forcefield
=
ForceField
(
'amber10.xml'
)
forcefield
=
ForceField
(
'amber10.xml'
)
Be
aware
that
some
force
fields
and
water
models
include
"extra particles"
,
such
as
lone
pairs
or
Drude
particles
.
Examples
include
the
CHARMM
polarizable
force
field
and
all
of
the
4
and
5
site
water
models
.
To
use
these
force
fields
,
you
must
first
add
the
extra
particles
to
the
Topology
.
See
section
:
ref
:`
adding
-
or
-
removing
-
extra
-
particles
`
for
details
.
AMBER
Implicit
Solvent
AMBER
Implicit
Solvent
======================
======================
...
@@ -1331,6 +1337,8 @@ Allowed values for :code:`positiveIon` are 'Cs+', 'K+', 'Li+', 'Na+', and
...
@@ -1331,6 +1337,8 @@ Allowed values for :code:`positiveIon` are 'Cs+', 'K+', 'Li+', 'Na+', and
some
force
fields
do
not
include
parameters
for
all
of
these
ion
types
,
so
you
some
force
fields
do
not
include
parameters
for
all
of
these
ion
types
,
so
you
need
to
use
types
that
are
supported
by
your
chosen
force
field
.
need
to
use
types
that
are
supported
by
your
chosen
force
field
.
..
_adding
-
or
-
removing
-
extra
-
particles
:
Adding
or
Removing
Extra
Particles
Adding
or
Removing
Extra
Particles
**********************************
**********************************
...
...
docs-source/usersguide/library.rst
View file @
1f54f70c
...
@@ -3553,7 +3553,7 @@ Hamiltonian is given by
...
@@ -3553,7 +3553,7 @@ Hamiltonian is given by
.. math::
.. math::
H=\sum _{k=1}^{n}\left(\frac{{p}_{{k}^{2}}}{2m}+E({q}_{k})+\frac{m({k}_{B}Tn)^{2}}{2
h
^{2}}({q}_{k}-{q}_{k-1})^{2}\right)
H=\sum _{k=1}^{n}\left(\frac{{p}_{{k}^{2}}}{2m}+E({q}_{k})+\frac{m({k}_{B}Tn)^{2}}{2
\hbar
^{2}}({q}_{k}-{q}_{k-1})^{2}\right)
This Hamiltonian resembles that of a system of classical ring polymers where
This Hamiltonian resembles that of a system of classical ring polymers where
...
@@ -3569,7 +3569,7 @@ needed to converge a calculation can be estimated using\ :cite:`Markland2008`\
...
@@ -3569,7 +3569,7 @@ needed to converge a calculation can be estimated using\ :cite:`Markland2008`\
.. math::
.. math::
n>\frac{
h
\omega_{max}}{{k}_{B}T}
n>\frac{
\hbar
\omega_{max}}{{k}_{B}T}
where :math:`\omega_{max}` is the highest frequency in the problem. For example, for
where :math:`\omega_{max}` is the highest frequency in the problem. For example, for
...
...
docs-source/usersguide/theory.rst
View file @
1f54f70c
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