Hello,
I would like to calculate the angle distribution for several benzene molecules. I got this script in previous topic for calculating the angle of one molecule as follows:
It really hard to do the calculation one by one. Do anyone could guide me how to modify the script to do the calculations for all the molecoules with a single run?
Thanks very much!
I would like to calculate the angle distribution for several benzene molecules. I got this script in previous topic for calculating the angle of one molecule as follows:
It really hard to do the calculation one by one. Do anyone could guide me how to modify the script to do the calculations for all the molecoules with a single run?
Thanks very much!
my \\\$doc = \\\$Documents{"surfactant.xsd"};my \\\$distance = \\\$doc->Distance;my \\\$z1 = \\\$distance->DistanceNodeI->z;my \\\$z2 = \\\$distance->DistanceNodeJ->z;my \\\$cosTheta = (\\\$z2-\\\$z1)/\\\$distance->Distance;print "theta = " . acos(\\\$cosTheta)*180/pi;