Allow the assignment of external partial charges
martimunicoy opened this issue · comments
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.
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!).
Ok, I attach you several output files from Jaguar (as the QM program) in the mae format.
Hoping they can help!