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Another suggestion on how to find the conformations closest to the X-ray conformations is to start from X-ray pdb structure and see how it will be optimized within QM.
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Originally posted by bible2 at 2011-06-15 16:19:43:
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ÎÒÖªµÀMaterials Studio¿ÉÒÔ´´½¨PDBÎļþ(PDB---The Protein Data Bank file format ).
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