AMBER Archive (2007)

Subject: Re: AMBER: Saving a structuring from trajectory

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Fri Jun 15 2007 - 15:43:23 CDT

> 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.

Bill
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