[AMBER] Single Point QM/MM energy using Amber-Q-Chem interface

From: Bowleg, Jerrano <jlb1692.msstate.edu>
Date: Mon, 8 Mar 2021 15:55:54 +0000

Hello Amber Community,

I'm trying to calculate single-point QM/MM energy using the Amber-qchem5.2 interface. My problem is that although I'm using the maxcyc=0 command in the amber control, the calculation gives an error attached in the following amber output.

Any help is appreciated. Thank you!

Jerrano Bowleg
Graduate Student
Mississippi State University


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Received on Mon Mar 08 2021 - 08:00:02 PST