Hi, I really really would appreciate any help given.
I understand that in the archives, someone tried asking for help on a script to calculate RMSIP after doing PCA using ptraj in 2008. However, there was completely no response to it. While the formula for RMSIP is well known in literature, I’m unable to generate a bash script to process the eigenvectors from PCA to calculate RMSIP. Therefore, I’m hoping if there is anyone who is willing to share his/her script on calculating RMSIP.
Your help is very very much appreciated.
Regards
Yip Yew Mun
Graduate, PhD
Chemistry and Biological Chemistry
School of Physical and Mathematical Sciences
Nanyang Technological University
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Received on Sat May 17 2014 - 09:00:03 PDT
