Re: AMBER:

From: David A. Case <case.scripps.edu>
Date: Thu, 30 Oct 2003 09:23:12 -0800

On Thu, Oct 30, 2003, wangf2 wrote:
>
> namelist reports error reading &align

> ndip=20, dcut=-1.0, gigj=5.5856*2.2632,
                        ^^^^^^^^^^^^^^^^^^

The above is probably your problem; namelist doesn't do arithmetic, you
need to do the multiplication yourself and put in the result. You probably
want something like gigj=20*12.6422. The "20" is a repeat count, and the
"*" does _not_ mean multiplication. (Note that gigj is an array: you need
one value for each dipolar coupling; in my example, they are all the same,
hence the 20 repeat count.)

The code doesn't know or care whether the two atoms are bonded or not.

....good luck...dac 

-- 
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David A. Case                     |  e-mail:      case.scripps.edu
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Received on Thu Oct 30 2003 - 17:53:01 PST
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