AMBER Archive (2005)

Subject: Re: AMBER:FAD can't be minimized.

From: David A. Case (case_at_scripps.edu)
Date: Mon Apr 11 2005 - 09:58:45 CDT

On Mon, Apr 11, 2005, zhli_2000_at_126.com wrote:
>
> It seems that I have met some troubles when I
> minimize FAD before MD.

> messages are as follows,respectively:
> Frac coord min, max: -1.745293562032484E-002 1.05035201376529 The
> system has extended beyond the extent of the virtual box.

Some sort of force seems to be blowing your molecule apart, and causing it
to change conformation very quickly. Try looking at the how the system
changes for the starting conformation to something a little before when it
gives the error messages. That may help you figure out what is going wrong.

...dac

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