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verified publisher icon alanwilter

abcg2 partial charges calculation method in acpype

Open yel21 opened this issue 1 year ago • 2 comments

Dear Sirs,

AmberTools24 has been added with a new partial charge calculation method (ABCG2), which is recommended for the GAFF2 force field. Could you please add the ability to use this calculation method to the acpype?

Best regards, Victor

yel21 avatar Jan 07 '25 06:01 yel21

Thanks for that. Now I need to find time to look into this... Don't hold your breath.

alanwilter avatar Jan 20 '25 09:01 alanwilter

Dear @alanwilter ,

Have you made any progress regarding this issue?

Best regards, Victor

yel21 avatar May 04 '25 09:05 yel21