Re: AMBER: Saving a structuring from trajectory

From: Bill Ross <>
Date: Fri, 15 Jun 2007 13:43:23 -0700 (PDT)

> If I ran some MD, how would I go about saving the lowest energy
> structure from that particular run?

One solution is to print energies and save mdcrd at every step,
determine the min energy in mdout & extract the coords from mdcrd
using ptraj.

Or you could modify the code to write to mdcrd every time there
was a new minimum, then the last set of crds in the file would
be it.

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Received on Sun Jun 17 2007 - 06:07:37 PDT
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