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