AMBER Archive (2004)

Subject: Re: AMBER: Sander & fix atoms

From: bybaker_at_itsa.ucsf.edu
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.

Regards

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
>

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu