|
|
run
|
run ( cmdName, args )
|
|
|
doneCommand
|
doneCommand ( name="default" )
|
|
|
movieCommand
|
movieCommand (
name="default",
minimize=None,
steps=None,
)
|
|
|
interpolateCommand
|
interpolateCommand (
molecule,
name="default",
method=None,
rate=None,
frames=None,
cartesian=False,
minimize=None,
steps=None,
)
|
Exceptions
|
|
|
UserError( "You must specify exactly one molecule" )
|
|
|
|
startCommand
|
startCommand (
molecule,
name="default",
method="corkscrew",
rate="linear",
frames=20,
cartesian=False,
)
|
Exceptions
|
|
|
UserError( "You already defined \"%s\"" % name )
UserError( "You must specify exactly one molecule" )
|
|
|