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Read-in and Usage of System Charges #27

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lukaswittmann opened this issue Mar 4, 2024 · 0 comments
Closed

Read-in and Usage of System Charges #27

lukaswittmann opened this issue Mar 4, 2024 · 0 comments
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bug Something isn't working enhancement New feature or request

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@lukaswittmann
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Multicharge does not currently take into account the total charge of the system via .CHRG or a command line argument.
This results in the partial charges being incorrect for charged systems.
The implementation should be straightforward. I will look into this.
@lukaswittmann lukaswittmann added bug Something isn't working enhancement New feature or request labels Mar 4, 2024
lukaswittmann added a commit that referenced this issue Mar 18, 2024
@lukaswittmann
Fix issue #27: Charge Handling (#28)
f268b5b 
* Fix issue #27: Added possibility to read charges from .CHRG and the command line; now also prints the sum of all atomic partial charges after calculation

* Revised help printout

* Fixed exists type
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@marcelmbn @lukaswittmann