|
The
Modify functions described in this page can be
called only after the setup()
function. Modify functions can be mixed with calls
to the Run functions.
Specifying
a keyword value will store that value in
association with the keyword and for the associated
Run function. For example,
editmontecarlo()
modifies settings for the
montecarlo()
function; the settings are changed but have no
effect until montecarlo()
is called. The settings remain unchanged until
changed again by a call to the Modify
function.
|
Function
|
Summary
|
Return
Values
|
|
editdynamics()
|
Modify
the Molecular Dynamics
methods
|
#0
|
|
Keyword
|
Argument
|
Type
or Values
|
Interpretation
|
Initial
Value
|
|
archive
|
#2
|
Unsigned
|
archive
interval
|
0
|
|
criterion
|
#2
|
Float
|
success
criterion factor
|
0.1
|
|
method
|
#2
|
"beeman",
"verlet", "calvosanzserna"
|
Molecular
Dynamics method
|
"beeman"
|
|
report
|
#2
|
Unsigned
|
report
(printing) interval
|
1
|
|
scale_velocities
|
#2
|
Unsigned
|
velocity
adjustment interval
|
0
|
|
scale_type
|
#2
|
"new",
"scale", "andersen",
"berendsen"
|
velocity
adjustment method
|
"scale"
|
|
step_size
|
#2
|
Float
|
step
size [ps]
|
0.001
|
|
update_list
|
#2
|
Unsigned
|
nonbond
list update interval
|
25
|
|
collision
|
#2
|
Float
|
0
= Newtonian, non-zero = Langevin dynamics
[/ps]
|
0
|
|
thermal
|
#2
|
Float
|
thermal
factor for Berendsen (degree of coupling
to) heat bath [ps]
|
0.1
|
Notes:
#0 : none or no value
#1 : this argument must always be specified
#2 : this argument is optional
#3 : not applicable
|