[AMBER] Issue concerning the AMBER/TeraChem interface

From: Jiang, Yaoyukun <yaoyukun.jiang.Vanderbilt.Edu>
Date: Fri, 28 Jan 2022 03:56:00 +0000


Recently I am using the AMBER/TeraChem interface to conduct QM/MM calculations. In the QM region, there is an iodine atom. Since the common basis set does contain iodine, I need to use the mixing basis set.

For Terachem, the way to specify mixing basis set is something like this:

I lanl2dz_ecp

The basis set for the specific elements should be provided between the "$multibasis" and "$end" lines. And according to the interface information of AMBER, this kind of information can be included in a template file tc_job.tpl. However, the line "$end" was automatically deleted and information after "$end" was ignored in the template file during QM/MM calculations. Terachem then stopped because "No $end found for $multibasis".

Is there a way to fix this problem? Thanks a lot.

Yaoyukun Jiang
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Received on Thu Jan 27 2022 - 20:00:03 PST
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