[AMBER] Resp charges for large number of atoms in an ONIOM calculation

From: Morteza Chehel Amirani <chehelam.ualberta.ca>
Date: Mon, 15 Jul 2013 16:52:22 -0600


I have a problem in Resp charge calculation using antechamber. I have an
ONIOM (QM:Amber) file generated in Gaussian and there are around 150 atoms
in the QM layer and 1000 atoms in the MM layer. To get Resp charges, I get
gesp file using Gaussian but when I use this file in antechamber to
generate Resp charges, I get an error indicating that antechamber can not
deal with this number of atoms. I'm wondering if there is any way to
calculate Resp charges for this system. Any help is appreciated.

*Morteza Chehel Amirani*
PhD Candidate
Department of Mechanical Engineering
University of Alberta
6-29 Mechanical Engineering Building
Edmonton, Alberta, T6G 2G3
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Received on Mon Jul 15 2013 - 16:00:02 PDT
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