AMBER Archive (2009)

Subject: Re: [AMBER] Re: RDC and alignment tensor

From: case (
Date: Mon Oct 19 2009 - 13:22:47 CDT

On Mon, Oct 19, 2009, Eliana Asciutto wrote:

> I actually tried turning off shake. In this case, what happens is amber
> stops right after the first step without printing the tensor.

Are you sure that it stopped after just a first step? Did you set ntpr=1?
Did you set iscale=5? Also, I think(?) you should have nmropt=2, not just
1. [At least, that is what the manual implies.] If this doesn't help,
you should probably re-post the exact input files you are using.


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