[AMBER] How to check the convergence of NEB calculation?

From: Yang JIANG <jy1990217.126.com>
Date: Sat, 26 Oct 2019 06:19:09 +0800 (CST)

Dear Amber Users,


I am now running NEB calculations with QM/MM.
I am wondering how to check the convergence of NEB calculations. As I know, people usually check the convergence of NEB by checking the convergence of the maximal force on NEB images. However, I don't know how to print out the max force on the NEB atoms. Does anyone know how to do that? Otherwise, is there an alternative way to check the convergency?

Thanks a lot!

Yang

--
Yang JIANG, Post-doc in O'Brien Lab
Department of Chemistry, Pennsylvania State University
104 Chemistry building, Room #404, University Park, PA, 16802, USA
Phone: +1 (814) 880-9918
Email: jy1990217.126.com; yuj179.psu.edu
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Received on Fri Oct 25 2019 - 15:30:01 PDT