CCL: PVED of D- and L-serine molecules

 Sent to CCL by: Arvydas Tamulis [tamulis{=}mserv.itpa.lt]
 Dear Flick,
 thank you very much for your advises.
 Let say You or Others, Do I am right with my further planing work:
I will take coordinates of my obtained enantiomer with lowest total energy, then invert coordinates and once again reoptimize geometry of these two D- and L-serine molecules, and continue this procedure until I will get the same rotomer geometry for each D- and L-serine molecules (until the total energies of D- and L-serine molecules will be exactly the same. 
 After obtaining the D- and L-serine molecules with the exactly the same
geometry, I am planing to apply to DIRAC relativistic package for the obtaining the PVED of D- and L-serine molecules. Maybe somebody else already done these PVED calculations of D- and L-amino acids molecules with DIRAC or other packages and can advise me with all other problems during this research? 
 Cheers,
 Arvydas
 On Fri, 5 Oct 2007, William F. Coleman wcoleman+/-wellesley.edu wrote:
 
 Sent to CCL by: "William F. Coleman" [wcoleman===wellesley.edu]
 One way to invert stereochemistry is with the free DSV Visualizer
 (http://www.accelrys.com/products/downloads/ds_visualizer/index.html).
 GaussView 4 will also do this, they say, but I haven't received ours yet.
 I would take one isomer, minimize it using the desired model chemistry,
 and then invert it and calculate the energy of the other isomer.  Even
 with something as simple as serine there will be many local minima arising
 
 from rotations about the OH, NH2 and carboxyl groups that producing an
 
 exact mirror image by optimization of two independently drawn structures
 will be a low probability event.
 Cheers,
 Flick
 _______________
 William F. Coleman
 Professor of Chemistry
 Wellesley College
 Wellesley MA 02481
 on leave 2007-08 - please contact via email only
 wcoleman##wellesley.edu
 www.wellesley.edu/Chemistry/colemanw.html
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