Hello,
Try the attached file, but tell us if it works !
Greeting,
Hector.
#---Perl script for computing R.M.S.I.P. value---------------
# each file "eig1.xvg" and "eig2.xvg" contain 10 eigenvectors
$F1 = "eig1.xvg";
$F2 = "eig2.xvg";
open(F1) or die("Could not open file.");
$N1 = 0;
foreach $line(<F1>)
{
$A = $line;
open(F2) or die("Could not open file");
foreach $line(<F2>)
{
$B = $line;
$N = ($A*$B)*($A*$B);
print " $N \n";
$N1 = $N1 + $N ;
#print " $N1 \n ";
}
close(F2)
}
print "The Value of N1 is $N1 \n";
$N1 = $N1/1;
$N1 = sqrt ($N1);
print "$N1";
close(F1) ;
#-------End of code-----------------------------------
> 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
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--------------------------------------
Dr. Hector A. Baldoni
Area de Quimica General e Inorganica
Universidad Nacional de San Luis
Chacabuco 917 (D5700BWS)
San Luis - Argentina
hbaldoni at unsl dot edu dot ar
Tel.:+54-(0)266-4520300 ext. 6157
--------------------------------------
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Received on Sat May 17 2014 - 17:00:02 PDT
