AMBER Archive (2006)

Subject: AMBER: second derivative matrix

From: Marie Brut (mbrut_at_laas.fr)
Date: Tue Jun 20 2006 - 07:28:02 CDT

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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