Hi,
On Thu, Jul 15, 2021 at 3:06 AM 余鸿艳 <
1915391047.st.gxu.edu.cn> wrote:
> rms :111.OG1,:113.H \
> When I keep the process running ，it can output nine structure but during the process will appear warning
>
> Too many iterations in routine! Convergence failed
You only have 2 atoms select - you need to select at least 3 atoms for
rms-best fitting to work properly. If your intent is to cluster on the
distance between those two atoms, calculate the distance with the
'distance' command and use 'data' as the clustering metric.
-Dan
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> I don't know how to deal with this error. Please help me!
>
>
> Your kind help will be highly appreciated!
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Received on Thu Jul 15 2021 - 09:00:02 PDT
