AMBER Archive (2006)

Subject: Re: AMBER: save coordinates during SANDER minimisation

From: Ilyas Yildirim (yildirim_at_pas.rochester.edu)
Date: Thu Jun 08 2006 - 05:22:24 CDT

Dear Hannes,

The only way u can do this (I think) is by writing a script such that it
will store the coordinates at each step. Other than that, I dont think
that AMBER 8 has the option to create an .mdcrd file for the minimization.

On Thu, 8 Jun 2006, Hannes Barsch wrote:

> I would like to visualise the energy minimisation of a molecule. Therefore
> I want to print out the coordinates of the molecule's atoms every given
> number of steps (i.e. save a restart file).
> This would be the equivalent to a negative NTWR flag in MD simulations. Is
> there such a feature in AMBER 8 for energy minimisations?
> Thanks for any suggestions!
> Regards,
>
> Hannes
>
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-- 
  Ilyas Yildirim
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