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my idea to create pdb file correct?, my idea ofmaking pdf file of cation or anion correct?
Mahesh Bhatt
mbhatt54@yahoo.com
Dear Sir,
Thank you for your suggestion. I am sorry to say that I am not using any other software than PC GAMESS Firefly and Facio. I have got good result for BCP/metal interfaces using PC GAMESS Firefly. I am trying now for organic-organic heterojunctions.
Any way, my idea is- I have taken first pdb file of NH3 molecule. I added one hydrogen atom to make NH4 neutral molecule. Then, I will give +1 charge and make calculation using RHF. When I got output file, I think it will be NH4+ ion. Finally, I save this file as pdb file so that I can load it as pdb file of cation. Similarly, I have made pdb file of anion.
I would like to request you that is this idea correct or not? If it is not correct, i am sorry.
Please let me reply.
Sincerely
Mahesh Bhatt
University of Tsukuba
Japan
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Wed Mar 25 '09 3:35am
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