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tsoc
openmm
Commits
8df1e310
"platforms/vscode:/vscode.git/clone" did not exist on "bc71de2cc7e17bf6f02225ee0652787f635c7ca7"
Commit
8df1e310
authored
Apr 24, 2014
by
Kyle Beauchamp
Browse files
More fixes to file paths
parent
9ab6603b
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docs/usersguide/application.rst
View file @
8df1e310
...
@@ -95,7 +95,7 @@ in the new window.
...
@@ -95,7 +95,7 @@ in the new window.
If
you
plan
to
use
the
CUDA
platform
,
OpenMM
also
needs
to
locate
the
CUDA
If
you
plan
to
use
the
CUDA
platform
,
OpenMM
also
needs
to
locate
the
CUDA
kernel
compiler
(
nvcc
).
By
default
it
looks
for
it
in
the
location
kernel
compiler
(
nvcc
).
By
default
it
looks
for
it
in
the
location
/
usr
/
local
/
cuda
/
bin
/
nvcc
.
If
you
have
installed
the
CUDA
toolkit
in
a
different
:
file
:`
/
usr
/
local
/
cuda
/
bin
/
nvcc
`
.
If
you
have
installed
the
CUDA
toolkit
in
a
different
location
,
you
can
set
OPENMM_CUDA_COMPILER
to
tell
OpenMM
where
to
find
it
.
For
location
,
you
can
set
OPENMM_CUDA_COMPILER
to
tell
OpenMM
where
to
find
it
.
For
example
,
example
,
::
::
...
@@ -174,7 +174,7 @@ the new window.
...
@@ -174,7 +174,7 @@ the new window.
If
you
plan
to
use
the
CUDA
platform
,
OpenMM
also
needs
to
locate
the
CUDA
If
you
plan
to
use
the
CUDA
platform
,
OpenMM
also
needs
to
locate
the
CUDA
kernel
compiler
(
nvcc
).
By
default
it
looks
for
it
in
the
location
kernel
compiler
(
nvcc
).
By
default
it
looks
for
it
in
the
location
/
usr
/
local
/
cuda
/
bin
/
nvcc
.
If
you
have
installed
the
CUDA
toolkit
in
a
different
:
file
:`
/
usr
/
local
/
cuda
/
bin
/
nvcc
`
.
If
you
have
installed
the
CUDA
toolkit
in
a
different
location
,
you
can
set
OPENMM_CUDA_COMPILER
to
tell
OpenMM
where
to
find
it
.
For
location
,
you
can
set
OPENMM_CUDA_COMPILER
to
tell
OpenMM
where
to
find
it
.
For
example
,
example
,
::
::
...
@@ -197,8 +197,8 @@ Installing on Windows
...
@@ -197,8 +197,8 @@ Installing on Windows
*********************
*********************
1.
Download
the
pre
-
compiled
binary
of
OpenMM
for
Windows
,
then
double
click
the
1.
Download
the
pre
-
compiled
binary
of
OpenMM
for
Windows
,
then
double
click
the
.
zip
file
to
expand
it
.
Move
the
files
to
C
:\\
Program
Files
\\
OpenMM
.
(
On
64
bit
.
zip
file
to
expand
it
.
Move
the
files
to
:
file
:`
C
:\\
Program
Files
\\
OpenMM
`
.
(
On
64
bit
Windows
,
use
C
:\\
Program
Files
(
x86
)\\
OpenMM
).
Windows
,
use
:
file
:`
C
:\\
Program
Files
(
x86
)\\
OpenMM
`
).
2.
Make
sure
you
have
the
32
-
bit
version
of
Python
3.3
(
other
versions
will
not
2.
Make
sure
you
have
the
32
-
bit
version
of
Python
3.3
(
other
versions
will
not
work
)
installed
on
your
computer
.
To
do
this
,
launch
the
Python
program
(
either
work
)
installed
on
your
computer
.
To
do
this
,
launch
the
Python
program
(
either
...
@@ -248,7 +248,7 @@ your PATH.
...
@@ -248,7 +248,7 @@ your PATH.
dir
C
:\
py
*
dir
C
:\
py
*
The
files
are
typically
located
in
a
directory
like
C
:\\
Python33
.
Remember
this
The
files
are
typically
located
in
a
directory
like
:
file
:`
C
:\\
Python33
`
.
Remember
this
location
.
You
will
need
to
enter
it
,
along
with
the
location
of
the
OpenMM
location
.
You
will
need
to
enter
it
,
along
with
the
location
of
the
OpenMM
libraries
,
later
in
this
process
.
libraries
,
later
in
this
process
.
...
@@ -257,7 +257,7 @@ your PATH.
...
@@ -257,7 +257,7 @@ your PATH.
*
Click
on
the
“
Advanced
”
tab
or
the
“
Advanced
system
settings
”
link
*
Click
on
the
“
Advanced
”
tab
or
the
“
Advanced
system
settings
”
link
*
Click
“
Environment
Variables
”
*
Click
“
Environment
Variables
”
*
Under
“
System
variables
,
”
select
the
line
for
“
Path
”
and
click
“
Edit
…”
*
Under
“
System
variables
,
”
select
the
line
for
“
Path
”
and
click
“
Edit
…”
*
Add
C
:\\
Program
Files
\\
OpenMM
\\
lib
and
C
:\\
Program
Files
\\
OpenMM
\\
lib
\\
plugins
*
Add
:
file
:`
C
:\\
Program
Files
\\
OpenMM
\\
lib
`
and
:
file
:`
C
:\\
Program
Files
\\
OpenMM
\\
lib
\\
plugins
`
to
the
“
Variable
value
”
.
If
you
also
need
to
add
Python
or
FFTW
to
your
to
the
“
Variable
value
”
.
If
you
also
need
to
add
Python
or
FFTW
to
your
PATH
,
enter
their
directory
locations
here
.
Directory
locations
need
to
be
PATH
,
enter
their
directory
locations
here
.
Directory
locations
need
to
be
separated
by
semi
-
colons
(;).
separated
by
semi
-
colons
(;).
...
@@ -265,8 +265,8 @@ your PATH.
...
@@ -265,8 +265,8 @@ your PATH.
If
you
installed
OpenMM
somewhere
other
than
the
default
location
,
you
must
also
If
you
installed
OpenMM
somewhere
other
than
the
default
location
,
you
must
also
set
OPENMM_PLUGIN_DIR
to
point
to
the
plugins
directory
.
If
this
variable
is
set
OPENMM_PLUGIN_DIR
to
point
to
the
plugins
directory
.
If
this
variable
is
not
set
,
it
will
assume
plugins
are
in
the
default
location
(
C
:\\
Program
not
set
,
it
will
assume
plugins
are
in
the
default
location
(
:
file
:`
C
:\\
Program
Files
\\
OpenMM
\\
lib
\\
plugins
or
C
:\\
Program
Files
(
x86
)\\
OpenMM
\\
lib
\\
plugins
).
Files
\\
OpenMM
\\
lib
\\
plugins
`
or
:
file
:`
C
:\\
Program
Files
(
x86
)\\
OpenMM
\\
lib
\\
plugins
`
).
7.
Verify
your
installation
by
running
the
“
testInstallation
.
py
”
script
found
in
7.
Verify
your
installation
by
running
the
“
testInstallation
.
py
”
script
found
in
the
“
examples
”
folder
of
your
OpenMM
installation
.
To
run
it
,
open
a
command
the
“
examples
”
folder
of
your
OpenMM
installation
.
To
run
it
,
open
a
command
...
@@ -328,8 +328,8 @@ on setting up the window to use OpenMM). Navigate to the “examples” folder
...
@@ -328,8 +328,8 @@ on setting up the window to use OpenMM). Navigate to the “examples” folder
cd
<
examples_directory
>
cd
<
examples_directory
>
where
the
typical
directory
is
:
cod
e
:`/
usr
/
local
/
openmm
/
examples
`
on
Linux
where
the
typical
directory
is
:
fil
e
:`/
usr
/
local
/
openmm
/
examples
`
on
Linux
and
Mac
machines
and
“
\
:
cod
e
:`
C
:\\
Program
Files
\\
OpenMM
\\
examples
”
`
on
Windows
and
Mac
machines
and
:
fil
e
:`
C
:\\
Program
Files
\\
OpenMM
\\
examples
`
on
Windows
machines
.
machines
.
Then
type
Then
type
...
@@ -566,8 +566,8 @@ which stores all the force field parameters directly in a prmtop file, Gromacs j
...
@@ -566,8 +566,8 @@ which stores all the force field parameters directly in a prmtop file, Gromacs j
references
to
force
field
definition
files
that
are
installed
with
the
Gromacs
references
to
force
field
definition
files
that
are
installed
with
the
Gromacs
application
.
OpenMM
needs
to
know
where
to
find
these
files
,
so
the
application
.
OpenMM
needs
to
know
where
to
find
these
files
,
so
the
:
code
:`
includeDir
`
parameter
specifies
the
directory
containing
them
.
If
you
:
code
:`
includeDir
`
parameter
specifies
the
directory
containing
them
.
If
you
omit
this
parameter
,
OpenMM
will
assume
the
default
location
omit
this
parameter
,
OpenMM
will
assume
the
default
location
:
file
:`/
usr
/
local
/
gromacs
/
share
/
gromacs
/
top
`,
/
usr
/
local
/
gromacs
/
share
/
gromacs
/
top
,
which
is
often
where
they
are
installed
on
which
is
often
where
they
are
installed
on
Unix
-
like
operating
systems
.
So
in
:
numref
:`
Example
,
Gromacs
example
`
we
actually
could
have
omitted
Unix
-
like
operating
systems
.
So
in
:
numref
:`
Example
,
Gromacs
example
`
we
actually
could
have
omitted
this
parameter
,
but
if
the
Gromacs
files
were
installed
in
any
other
location
,
this
parameter
,
but
if
the
Gromacs
files
were
installed
in
any
other
location
,
we
would
need
to
include
it
.
we
would
need
to
include
it
.
...
@@ -620,7 +620,7 @@ The following lines specify to use the CUDA Platform:
...
@@ -620,7 +620,7 @@ The following lines specify to use the CUDA Platform:
platform
=
Platform
.
getPlatformByName
(
'CUDA'
)
platform
=
Platform
.
getPlatformByName
(
'CUDA'
)
simulation
=
Simulation
(
prmtop
.
topology
,
system
,
integrator
,
platform
)
simulation
=
Simulation
(
prmtop
.
topology
,
system
,
integrator
,
platform
)
The
Platform
name
should
be
:
code
:`
OpenCL
`\
,
:
code
:`
CUDA
`\
,
or
The
Platform
name
should
be
:
code
:`
OpenCL
`\
,
:
code
:`
CUDA
`\
,
:
code
:`
CPU
`\,
or
:
code
:`
Reference
`\
.
:
code
:`
Reference
`\
.
You
also
can
specify
Platform
-
specific
properties
that
customize
how
You
also
can
specify
Platform
-
specific
properties
that
customize
how
...
...
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