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<DIV><FONT face=Arial size=2>Hello Wien Users,</FONT></DIV>
<DIV><FONT face=Arial size=2>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. </FONT></DIV>
<DIV><FONT face=Arial size=2>Is this procedure okay? Would it
work?</FONT></DIV>
<DIV><FONT face=Arial size=2>Any other suggestions?</FONT></DIV>
<DIV><FONT face=Arial size=2>Thanks in advance</FONT></DIV>
<DIV><FONT face=Arial size=2>Chandrika</FONT></DIV>
<DIV><FONT face=Arial
size=2>-----------------------------------------------------------------------------------------</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial><FONT size=1>Dr Chandrika Varadachari<BR>Raman Centre for
Applied and Interdisciplinary Sciences<BR>Calcutta 700075<BR>India<BR>Tel :
91-33-24830029<BR>Fax : 91-33-24180610<BR>web : </FONT><A
href="http://www.rcais.org.in"><FONT
size=1>www.rcais.org.in</FONT></A></FONT></DIV></BODY></HTML>