Allow the assignment of external partial charges

[martimunicoy]

Description

PlopRotTemp allows the assignment of partial charges coming from external suites such as Jaguar. We need to implement this feature in offpele too.

Solution

A new Charge method that would read an external file containing the partial charges to assign to the Molecule representation.

[martimunicoy]

To deal with this issue, we need at least on example of:

• A molecule to parameterize
• The output file of the QM program (e.g. Jaguar) with the partial charges to assign to the previous molecule.

Maybe you, @SergiR1996, can get one (attach it here if so, thanks!).

[SergiR1996]

Ok, I attach you several output files from Jaguar (as the QM program) in the mae format.

Jaguar_mae_output_files.zip

Hoping they can help!