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
cluster.in
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
infod.dat
cluster data rmsd clusters 10 epsilon 0.5 summary summaryr.dat info
infor.dat
run
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Received on Mon Jul 05 2021 - 11:30:02 PDT
