[AMBER] calculating am1-bcc charges from user generated mulliken charges

From: Braden Kelly <bkelly08.uoguelph.ca>
Date: Sun, 13 Jan 2019 22:32:19 +0000


If I have a molecule, and its corresponding mulliken charges calculated with AM1, is there a way to get antechamber to add the bond correction so that I end up with am1-bcc partial charges?

I am familiar with using antechamber to generate am1-bcc charges from scratch. My understanding is that am1-bcc is a two stage process. First generate mulliken charges at the am1 level, then correct them (bcc). What I want antechamber to do is only the second step, I will provide the mulliken charges derived at the am1 level of theory.



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Received on Sun Jan 13 2019 - 15:00:03 PST
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