AMBER Archive (2003)

Subject: Re: Residual dipolar couplings

From: David A. Case (case_at_scripps.edu)
Date: Fri May 02 2003 - 12:21:53 CDT

On Wed, Apr 30, 2003, McAteer, Kathleen wrote:

> Has anyone else experienced problems reading residual dipolar coupling
> restraints in AMBER 7? My input file for RDCs is shown below:

>
> &align ndip=12, dcut=-1.0, gigj=-3.163, s11=-10.0, s22=-10.0, s12=0.0,
                               ^^^^^^^^^^^

The gigj variable needs to be set for *each* coupling (since they might not
all be the same). Hence you need something like:

  gigj=12*-3.163,

if you want all twelve of the observed values to have that value for gigj.
Since the default value is zero, for every coupling past the first one, you
would get a calculated value of zero, which is what you observed.

Give this a try....if you still have troubles, please send all the input
files, and we will look into it.

.good luck..dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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