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tsoc
openmm
Commits
79929693
Commit
79929693
authored
Oct 06, 2014
by
peastman
Browse files
More documentation on MonteCarloMembraneBarostat
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docs-source/usersguide/application.rst
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79929693
...
@@ -1196,6 +1196,22 @@ change size.
...
@@ -1196,6 +1196,22 @@ change size.
system
.
addForce
(
MonteCarloAnisotropicBarostat
((
1
,
1
,
1
)*
bar
,
300
*
kelvin
,
system
.
addForce
(
MonteCarloAnisotropicBarostat
((
1
,
1
,
1
)*
bar
,
300
*
kelvin
,
False
,
True
,
False
))
False
,
True
,
False
))
There
is
a
third
barostat
designed
specifically
for
simulations
of
membranes
.
It
assumes
the
membrane
lies
in
the
XY
plane
,
and
treats
the
X
and
Y
axes
of
the
box
differently
from
the
Z
axis
.
It
also
applies
a
uniform
surface
tension
in
the
plane
of
the
membrane
.
The
following
line
adds
a
membrane
barostat
that
applies
a
pressure
of
1
bar
and
a
surface
tension
of
200
bar
*
nm
.
It
specifies
that
the
X
and
Y
axes
are
treated
isotropically
while
the
Z
axis
is
free
to
change
independently
.
::
system
.
addForce
(
MonteCarloMembraneBarostat
(
1
*
bar
,
200
*
bar
*
nanometer
,
MonteCarloMembraneBarostat
.
XYIsotropic
,
MonteCarloMembraneBarostat
.
ZFree
,
300
*
kelvin
))
See
the
API
documentation
for
details
about
the
allowed
parameter
values
and
their
meanings
.
Energy
Minimization
Energy
Minimization
===================
===================
...
...
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