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A Python program to calculate total number of Hydrogen bonds present in a system.

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sudheer22kumar/H-Bond

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H-Bond written by Sudheer Kumar Peddathimmareddy

The purpose of the code is to calculate total number of H-Bonds:

  1. Per water molecule.
  2. Per frame, if a trajectory is provided.

NOTE: angle.py, angle_sort.py, distance.py and hbonds.py are modules used in the programs H-Bond_single_frame.py and Donated-accepted_single_frame.py

"H-Bonds_single_frame.py" provides information about number of H-bonds per molecule for a single frame of the trajectory whereas "Donated-accepted_single_frame.py" provides additional information like how many of those bonds are donated type or accepted type.

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A Python program to calculate total number of Hydrogen bonds present in a system.

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