Package schrodinger :: Package application :: Package matsci :: Module equilibrium_md :: Class EquilibriumMdBase

Class EquilibriumMdBase

object --+
         |
        EquilibriumMdBase

Known Subclasses:

This is a base class for equilibrium MD subclass, and should be not be instantiated directly.

Instance Methods

__init__(self, icms_name)
x.__init__(...) initializes x; see help(type(x)) for signature

checkSetTimeInterval(self, time_intervals=None)
Time interval must be the same for all trajectery.

checkConstantVol(self, allow_npt=True)
Calculate volume and check whether it changes.

calDensity(self)
Caluate the average system density.

savePropAndCms(self)
Save properties to cms model, delete trj information if needed, and write out cms file.

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties

Inherited from object: __class__

Method Details

x.__init__(...) initializes x; see help(type(x)) for signature

Parameters:

Overrides: object.__init__

Time interval must be the same for all trajectery.

Parameters:

Calculate volume and check whether it changes.

Parameters: