[Wien] total energy

[Chandrika]

Hello Wien Users,
I need to calculate the total energy of small organics (solids) like tripeptides. I do not know the crystal structure but I could derive the atom positions for a single molecule (chain). Then I could start with a primitive cell using a guess for cell dimensions. The cell size could then be optimised. 
Is this procedure okay? Would it work?
Any other suggestions?
Thanks in advance
Chandrika
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Dr Chandrika Varadachari
Raman Centre for Applied and Interdisciplinary Sciences
Calcutta 700075
India
Tel : 91-33-24830029
Fax : 91-33-24180610
web : www.rcais.org.in
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