Hi all
Just wanted to bump this message since I'm also curious. The manual says "
Statistically relevant number of simulations
must be performed to ensure reproducibility (and convergence) of the
results." so it seems that up to this point the only way of checking
convergence is running identical simulations different times and checking
wether or not they end up with same results?
Kind regards
Charles-Alexandre Mattelaer
Op za 26 okt. 2019 00:19 schreef Yang JIANG <jy1990217.126.com>:
> 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 Mon Nov 11 2019 - 01:00:02 PST
