Re: [AMBER] Issue concerning the AMBER/TeraChem interface

From: Vinicius Wilian Cruzeiro <>
Date: Fri, 28 Jan 2022 04:40:31 +0000

Hello Yaoyukun,

Could you please send me sample input files of your problem off the list so I can take a look at your problem at my end?

Thank you,

Vinícius Wilian D. Cruzeiro, PhD
Postdoctoral Researcher
Department of Chemistry
Stanford University
Twitter: .vwcruzeiro

On Jan 27, 2022, at 7:56 PM, Jiang, Yaoyukun <> wrote:


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
AMBER mailing list
AMBER mailing list
Received on Thu Jan 27 2022 - 21:00:02 PST
Custom Search