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IAlibay / saltpy

A python toolset for calculating and adding salt concentration to solvated atomistic systems
GNU Lesser General Public License v3.0
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Add wrapper for antechamber & python-only #3

Open IAlibay opened 3 years ago

IAlibay commented 3 years ago

The genion wrapper has now been completed (courtesy of GromacsWrapper).

The main aim of this code was actually to handle salt addition in tleap instead (which has no "concentration" method), and is the next target for implementation.

It would also be good to have a fully pythonic approach to this, maybe a mix between parmed and MDA?