Hello everyone. I have two input files for reactant and product states of the same material. The atoms are to be arranged in the same order for both the states. However, the order of atoms in the product is different from the reactant in my case. I am using chemcraft to modify the inputs. How to rearrange the atoms of the product in the same order of the reactant?
Thank you in advance.
Hello, Suryakanti Debata
Open both reactant and product structures in two different windows of ChemCraft software. Since you want to rearrange the coordinates of the product with respect to reactant coordinates, go to the ChemCraft window where you open the product structure and do the following.
1) Click on the Tools menu
2) Click on Structure comparer
3) Click on Update atomic sequence for best match with the structure from another ChemCraft window.
Please try this. I hope it helps!
If you wish to update the atom numbers of the product then open the output file of the product in chemcraft.
double click on the atoms whose number you want to reorder. Change the "Caption" with desired number for that atom in the dialog box. > click OK.
then go to Edit menu and click on "Update atomic sequence by captions on atoms" . Hope it solves your problem.
You may refer to for more details. https://www.chemcraftprog.com/help/editmenu.html
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