Commandline flage "--alpb" now explicitly activates ALPB. #767
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Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
Albkat
approved these changes
Feb 9, 2023
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The ALPB solvation model is activated by setting the solvation environment variable
alpb=True. Because this is our default, up until now, we only deactivate the solvation model when someone uses the--gbsaflag. However, this leads to prioritizing a customxtbrcfile over the command line interface if someone explicitly statesalpb=Falsein his configuration file.This is counterintuitive. If the user requests ALPB via the command line interface, it should be explicitly activated.
Signed-off-by: MtoLStoN 70513124+MtoLStoN@users.noreply.github.com