This project is read-only.

TODO: Electrostatic Potential Calculator


The calculation of an electrostatic potential grid for a molecule is a well solved problem. Such functionality is provided most prominently by APBS (many other packages provide this, but most of these are commercial). While APBS is incredibly efficient, it is my experience that it is also prone to instability and can be difficult to use off Linux, particularly with larger proteins.

An open source and well organised electrostatic potential map/grid calculator that could efficiently output average electrostatic potential values per atom and per residue as well as in a grid would potentially be a massive contribution to .NET Bio Structure.