AMBER Archive (2003)

Subject: Re: Final energy minimization step

From: David A. Case (case_at_scripps.edu)
Date: Tue Feb 18 2003 - 16:25:05 CST

On Tue, Feb 18, 2003, Andrei Leitão wrote:
>
> Should I do a final energy minimization step after
> performing the molecular dynamic procedure?

This is up to you. Do you want to see what conformers were populated
during the MD simulation? Or would you rather see the coordinates of a
minimized structure? It all depends on what you are going to do with
the coordinates.

..good luck...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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