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On 14/06/2012 5:04 PM, Hyuntae Na wrote:
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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>
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<br>
Check out manual section 7.4 for hints on which tools are useful for
you - then appendix D for more details.<br>
<br>
Mark<br>
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