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Dear All,<BR> <BR>I want to get a hessian matrix without minimizing a protein molecule. Essentially, I want to get the 3x3 hessian matrice of each atom (which is the diagonal term of the 3n x 3n hessian matrix). Would you help me to get it?<BR> <BR>Thanks a lot.<BR> <BR>Best regards,<BR>-- Hyuntae<BR> </div></body>
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