AMBER Archive (2009)

Subject: Re: [AMBER] Showing error in energy minimization

From: case (case_at_biomaps.rutgers.edu)
Date: Sun Aug 02 2009 - 09:25:04 CDT

On Sun, Aug 02, 2009, bharat lakhani wrote:

> When i am minimizing my system by sander.It showing error like
> following.what does it mean.what i have to do.
>
> Frac coord min, max: -923749.038795444 923750.106780641
> The system has extended beyond
> the extent of the virtual box.

Wow. Take a look at the system to see if you have really bad energies. It's
probably easiest to set ntb=0 and igb=6 (assuming you have a vacuum system).
That will avoid the virutal box problems, and allow to debug other possible
problems -- probably a bad starting configuration. Be sure to set ntpr=1 if
the problem occurs near the beginning of the run.

....dac

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