[AMBER] antechamber QM calculation/qmcharge error

From: Rui Chen <rchen6.ualberta.ca>
Date: Wed, 20 Nov 2019 22:25:53 -0700


I am using antechamber to prepare a ligand according the following
tutorial: https://ambermd.org/tutorials/basic/tutorial4b/index.html

I got the following error: Errors in antechamber: QM CALCULATION INFO


QMMM: System specified with odd number of electrons ( 141)

QMMM: but odd spin ( 1). You most likely have the charge of

QMMM: QM region (qmcharge) set incorrectly. Correct error and re-run

Instead of using bcc charge method, I used gas charge method, the problem
was solved. My question is how to select the charge method? If there is a
specific reason to use bcc charge method, should use RED (
https://upjv.q4md-forcefieldtools.org/RED/) to solve the problem?

Looking forward to your reply.

Best regards,

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Received on Wed Nov 20 2019 - 21:30:01 PST
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