AMBER Archive (2003)

Subject: Re: AMBER:

From: David A. Case (case_at_scripps.edu)
Date: Thu Oct 30 2003 - 11:23:12 CST


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

-- 

================================================================== David A. Case | e-mail: case_at_scripps.edu Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896 The Scripps Research Institute | phone: +1-858-784-9768 10550 N. Torrey Pines Rd. | home page: La Jolla CA 92037 USA | http://www.scripps.edu/case ================================================================== ----------------------------------------------------------------------- The AMBER Mail Reflector To post, send mail to amber_at_scripps.edu To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu