Hi,
What kind of PDB output are you looking for (cluster representatives,
cluster average, etc)? You need to specify one (or more) of the
coordinate output options in order for cpptraj to write coordinates of
clusters. For example, to output cluster representatives in PDB format
you would add something like 'repout clusterrep repfmt pdb repframe'.
See the manual for full details.
-Dan
On Mon, Nov 11, 2019 at 8:10 PM 石娜 <shina14.mails.jlu.edu.cn> wrote:
>
>
> Dear amber developers:
>
> I want to cluster by cpptraj. I find the script in amber turtorial 13 :
>
> cluster C1 :2-10 clusters 3 epsilon 4.0 out cnumvtime.dat summary
> avg.summary.dat
>
> but I隆炉m not get the pdb file.
>
> I am looking forward for your answers.
>
> Best,
>
> Na Shi
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Received on Tue Nov 12 2019 - 08:00:01 PST
