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Mohammad Abdul SalamMohammad Abdul Salam 

How to calculate total number of hydrogen bonds in a system

Hello Everyone,

I need to calculate the total number of hydrogen bonds in a system (periodic cell). My system contains different types of molecules. I have some system with two different molecules, some with three different molecules and some with just one type of molecules inside it. I don't need to know the hydrogen bonds between the two molecules, i need to know the total number of hydrogen bonds in these system to compare. Or else the total number of hydrogen bonds in the system over the period of time. I have trajectories run for 3000 ps with frame output at every 1000 steps and I am using Material Studio 7.0.

Thanks&Regards,
Abdul.    
HanziHanzi
Hi Abdul
 
I haven't do that calculation, but I know that there is a script in (my version is 8.0)Accelrys\Materials Studio 8.0\share\examples\scripting\hbondstats.pl. I guess this maybe helpful

Best
Fang
Mohammad Abdul SalamMohammad Abdul Salam
Hi Hanzi,

Thanks for the reply. I tried to run the script which you have suggested but it is getting failed. It is showing the error "Illegal division by zero at -e line 42". The -e line 42 is "$statsDoc->Cell($row, 1) = $totalLength/$row;". I am just copying and  pasting the script below, in this script I am just changing the -e line 17 (my $hbonds = $Documents{"urea.xsd"}->UnitCell->HydrogenBonds;) to my document name. 


#!perl

# Purpose: Calculate statistics (Min/Max/Mean) on the Hydrogen Bonds
#            in a structure. Put the results in a Study Table.

use strict;
use warnings;
use MaterialsScript qw(:all);

#Initialize variables for the stats calculations
my $totalLength = 0;
my $minLength   = 99999.9; #Arbitrary Big Num
my $maxLength   = 0;
my $row = 0;

#Get all the HBonds in the UnitCell
my $hbonds = $Documents{"urea.xsd"}->UnitCell->HydrogenBonds;

#Create a new Study Table for the results
my $statsDoc = Documents->New("HBondStats.std");

foreach my $hbond (@$hbonds) {
    #Output the bond length for each HBond
    $statsDoc->Cell($row, 0) = "HBond $row";
    $statsDoc->Cell($row, 1) = $hbond->Length;

    #Update the statistics information
    $totalLength += $hbond->Length;

    if($hbond->Length < $minLength) {
        $minLength = $hbond->Length;
    }
    elsif($hbond->Length > $maxLength) {
        $maxLength = $hbond->Length;
    }

    ++$row;
}

#printout the overall statistics
$statsDoc->Cell($row, 0) = "Average";
$statsDoc->Cell($row, 1) = $totalLength/$row;
$statsDoc->Cell($row, 2) = "Min";
$statsDoc->Cell($row, 3) = $minLength;
$statsDoc->Cell($row, 4) = "Max";
$statsDoc->Cell($row, 5) = $maxLength;


Thanks&Regards,
Abdul.