Dear AMBER experts,
I have Amber 14 and ambertools 15.
My current task is cluster analysis of inte-ratomic distance
on MD simulated 25126 frames.
I used the following command lines in the cpptraj script:
distance endToEnd :112.OG :165.NE2
cluster data endToEnd clusters 3 epsilon 3.0 summary summary2.dat info info2.dat
Unfortunately the analysis works extremely slow.
Is there any option how to modify my cpptraj script
that will reduce the execution time?
Many thanks,
Michael
*****************************
Michael Shokhen, PhD
Associate Professor
Department of Chemistry
Bar Ilan University,
Ramat Gan, 52900
Israel
email: shokhen.mail.biu.ac.il<https://webmail.biu.ac.il/owa/redir.aspx?C=a160ef9b9a6b4d06992402715d3ee465&URL=mailto%3ashokhen%40mail.biu.ac.il>
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Received on Thu Jun 16 2016 - 01:30:02 PDT
