Re-running ACPYPE with same molecule with different formal charges doesn't update the GMX itp

alanwilter / acpype

OFFICIAL: AnteChamber PYthon Parser interfacE

https://alanwilter.github.io/acpype/

GNU General Public License v3.0

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Re-running ACPYPE with same molecule with different formal charges doesn't update the GMX itp #114

Closed serge-andre2 closed 7 months ago

serge-andre2 commented 7 months ago

Hi. I think it might be better to overwrite any existing files from a previous ACPYPE run, or explicitly indicate that old files are being used. Thanks for this amazing tool.

ACPYPE version: 2023.10.27 OS: Mac OS M1

serge-andre2 commented 7 months ago

I see there's a "-f" flag to force topology recalculation. No worries.