AMBER 6 and residual dipolar coupling

From: Fabio Arnesano <arnesano_at_CERM.UNIFI.IT>
Date: Wed 10 May 2000 10:36:25 +0200

I am PhD student at the Magnetic Resonance Center of the University of
I tried to use residual dipolar coupling as restraints in REM calculations
with the new AMBER version.
I prepared the input file using makeDIP_RST.
The input is the following:

   ndip=60, dcut=-1.0, fj=0.1, dfac_al=60*-0.21341,
   s11=-2.336, s22=-2.081, s12=-1.087, s13=-0.343, s23=1.166,
   id(1)=47, jd(1)=48, dobs(1)= -0.14,
   id(2)=66, jd(2)=67, dobs(2)= -0.12,
   id(3)=88, jd(3)=89, dobs(3)= 0.15,
   id(4)=105, jd(4)=106, dobs(4)= 0.22,
  id(60)=1148, jd(60)=1149, dobs(60)= 0.36,

When I run the minimization I get the following error and the program stops:

 iscale set incorrectly in align: 0 1

Could you, please, tell me, what does it mean?

Thanks in advance fou your help.

Best regards

Fabio Arnesano
Received on Wed May 10 2000 - 01:36:25 PDT
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