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ChemBioHTP / EnzyHTP

EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
https://enzyhtp-doc.readthedocs.io
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AmberInterface Updates and Electric Field implementation- #103

Closed chrisjurich closed 1 year ago

chrisjurich commented 1 year ago

In this PR I include updates to the AmberInterface class so that it can now parse prmtop files and add charges to existing Structure objects. I also present an implementation of the electric_field() function. This function DOES NOT support the ability to use masks to select the enzyme atoms but will be implemented in the future. Documentation for a number of classes/functions was also improved.

chrisjurich commented 1 year ago

I have removed all of the pymol interface related files.