AMBER Archive (2005)

Subject: Re: AMBER: Relax in tLEaP ?

From: David A. Case (case_at_scripps.edu)
Date: Wed Dec 07 2005 - 13:58:43 CST

On Wed, Dec 07, 2005, FyD wrote:
>
> I use the "Edit/Relax selection" in AMBER8/XLEaP to relax bad structures...
> Is there a corresponding command in tLEaP ? (I found nothing in the AMBER8
> manual.)

It looks like this does not exist, although it also looks like it would
not be too difficult to add. One can "select" atoms in tleap, and then
perhaps(?) call a routine modelled on the existing
 XAUERelaxSelectionInFramework() to do the minimization.

...dac

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