[gmx-users] help with Hessian Matrix again
m.meli at icrm.cnr.it
Thu Jun 9 12:16:48 CEST 2005
We have translated the hessian to readable format with gmxdump.
We have a protein of 562 atoms and the file consists of 562 steps, each
containing 3 frames.
We are not exactly sure what it means. We cannot understand which number
stands for which second derivative....
We attach underneath an example of how it looks like.
thanks a lot
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