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;