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
--
==================================================================
David A. Case | e-mail: case.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
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Received on Fri May 02 2003 - 18:53:02 PDT
