[AMBER] antechamber error-- QMMM: System specified with odd number of electrons

From: Yang, Li-Yen via AMBER <amber.ambermd.org>
Date: Wed, 29 Nov 2023 23:24:34 +0000


I am trying to use antechamber to create a mol2 file for my ligand.

When I run the command: antechamber -i ligand_h.pdb -fi pdb -o ligand.mol2 -fo mol2 -c bcc -s 2 -nc 0 ,there is an error in my sqm.out file:
QMMM: System specified with odd number of electrons ( 305)
QMMM: but odd spin ( 1). You most likely have the charge of
QMMM: QM region (qmcharge) set incorrectly. Correct error and re-run calculation.

Does anyone know how to solve this problem?
I tried looking up similar errors online, and I saw that it might be resulting from the incorrect specification of the charge (-nc).
However, Iím pretty sure the charge of this ligand is 0, and Iíve verified that using the ďchargeĒ command in tleap.

Iím attaching my ligand_h.pdb file.

Any suggestions are greatly appreciated!


AMBER mailing list

Received on Thu Nov 30 2023 - 09:30:03 PST
Custom Search