Hi,
I am trying to modify Amber 8 source by writing some additional
instructions in nmode (difbon.f) and delete some unused instructions. I
target to get the second derivative matrix calculated in difbon.f (called
by nonbon1.f , itself called by nmode.f). The matter is I am very
surprised by the second derivative matrix (named ddr) size : 6 lines by 6
columns ! It seems to be really weak for an Hessian matrix, isn't it? But the
commentaries are obviously explicits : ddr is the hessian matrix ! Am I
wrong ? If I am following a wrong way, could you help me to correct it
please ?
Thanks, Regards.
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Received on Wed Jun 21 2006 - 06:07:13 PDT
