SAMpy

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python package to analyze SAM molecules for their hydrophobic and hydrophilic properties.

Recenter_CM_periodic.py

• Recenters and rebuilds water molecules in the system.
• Combined the rebuilt_box with rebuilt_solid

interface.py

#TODO:

• Implement 10 per step
• Calculate the instantaneous Willard-Chandler interface.

Usage

python Recenter_CM_periodic.py xyz_file.xyz