AMBER Archive (2004)

Subject: Re: AMBER: Sander & fix atoms

Date: Thu Jun 03 2004 - 17:36:24 CDT

('binary' encoding is not supported, stored as-is) Hello, Viktor and Bill:

Thank you for the advices.


Bo Yang

On Thu, 03 Jun 2004 17:14:10 -0400 Viktor Hornak wrote:

> This (your input file) won't work (it mixes amber8 features with amber7)
> and I think it is unnecessary to minimize structure in so many steps.
> Unless there is something seriously wrong with your initial structure
> the minimization won't change it much. I would just simply minimize your
> structure with no restraints (delete all group inputs from your input
> file) and you may compare your minimized and initial structure to see
> how much they differ.
> Cheers,
> -Viktor

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