Package schrodinger :: Package trajectory :: Module hydrophobiccontactfinder

Module hydrophobiccontactfinder

A module of classes to analyze Desmond trajectories.

Please see the AnalysisTool documentation for a description of the API that handles interaction between AnalysisTool objects and schrodinger.trajectory.desmondsimulation.DesmondSimulation instances.

Classes

__metaclass__
type(object) -> the object's type type(name, bases, dict) -> a new type

HydrophobicContactFinder
A tool to find hydrogen bonds present between two sets of molecules.

Functions

Centroid

find_centroid(atomlist)
Computes the centroid of a group of atoms

Variables

degrees_per_rad = 180./ numpy.pi

Function Details

Computes the centroid of a group of atoms

Parameters:

Returns: Centroid

Centroid object for the atoms