[AMBER] A question for cpptraj cluster command

From: Yeng-Tseng Wang <c00jsw00.gmail.com>
Date: Tue, 6 Jul 2021 02:05:57 +0800

Dear all,
I want to calculate the cluster with the two reaction coordinates. (rmsd
and C.M. distance)..But I read the manu and found that the cluster command
only can support the rmsd. Then I used the cluster data command (cluster.in),
it can work with 1 reaction coordinate. If I want to obtain the cluster
information and average structures with the two reaction coordinates. (rmsd
and C.M. distance), cloud you tell how to do ?
Thanks a lot ^^
Yeng-Tseng wang

parm zw.top
trajin XX.x
distance D1 :307 :25-27,41,49,140-145,163-169,189-191 out d.dat
rms rmsd :25-27,41,49,140-145,163-169,189-191&!.H first out rmsd.dat
cluster data D1 clusters 10 epsilon 4.0 summary summaryd.dat info
cluster data rmsd clusters 10 epsilon 0.5 summary summaryr.dat info

AMBER mailing list
Received on Mon Jul 05 2021 - 11:30:02 PDT
Custom Search