Class DesmondSimulation

Known Subclasses:

Instance Methods

__init__(self, cmsfile, trjfile)

getFrame(self, n)

getFrameTime(self, n)
return chemical time of frame n.

getTimes(self)
return all chemical times that associate with this trajectory.

writeCms(self, cmsfilename, n)
Write a cms file with coordinate and velocity from the specified frame.

getFrameStructure(self, n)
Return a schrodinger.structure.Structure object with coordinate, velocity and box properties for frame n.

analyze(self, analysis_tools)

Properties

total_frame
Total number of frames.

charge
Charges of individual atoms in the structure.

mass
Mass of individual atoms in the structure.

total_mass
Total mass of all atoms in the structure.

frame_iter

Property Details

Total number of frames.

Charges of individual atoms in the structure.

Get Method:: unreachable.charge(self) - Charges of individual atoms in the structure.

Mass of individual atoms in the structure.

Get Method:: unreachable.mass(self) - Mass of individual atoms in the structure.

Total mass of all atoms in the structure.

Get Method:: unreachable.total_mass(self) - Total mass of all atoms in the structure.