AMBER Archive (2009)
Subject: Re: [AMBER] Re: RDC and alignment tensor
From: case (case_at_biomaps.rutgers.edu)
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.
AMBER mailing list