Thank you for the quick reply @ Mark Abraham. I am describing in detail
what i want to do. I have taken SWCNT (12*12)and encapsulate the molecule.
Now i want to check its binding free energy. I checked reference manual to
arrange the right order but didn’t success. can anyone have any other link
or example file. I am stuck over here. please help to solve this.

With regards
Anjali Patel
Research Scholar
Department of Physics
The M S University of Baroda, Vadodara-390002
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