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imd
Python operations available from the imd module, used to
display and interact with a molecule in a molecular dynamics simulation.
- connect(host, port):
Connect to a simulation running on host host and listening for
incoming connections on port port.
- pause():
If connected, cause the simulation to pause.
- detach():
If connected, detach from the simulation. The simulation will continue
to run, but no more frames will be received until a connection is
re-established.
- kill():
If connected, terminate the simulation. The connection will also be
abolished.
- transfer(rate):
Set/get how often the remote simulation sends coordinate frames to VMD.
If rate is omitted or is negative, no action is taken and the
current value is returned. A value of 1 corresponds to every frame
being sent; a value of 2 corresponds to every other frame, etc.
- keep(rate):
Set/get how often received coordinates frames are kept by VMD as part
of an animation.
If rate is omitted or is negative, no action is taken and the
current value is returned. A value of 0 means no frames are saved.
A value of 1 corresponds to every frame
being saved; a value of 2 corresponds to every other frame, etc.
- copyunitcell(True/False):
Control how unitcell information is passed to the new frame that
recieved via IMD. If set to False (the default) unit cell
information would be taken from the IMD connection. Since the IMD
protocol currently has no provisions for communicating the unit
cell information, the unit cell dimensions are set to zero. If
set to True the cell information is copied from the previous
frame.
WARNING: when using imd.copyunitcell(True) with
simulations in the NPT ensemble, the resulting unitcell information
will be incorrect.
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