I am PhD student at the Magnetic Resonance Center of the University of
Florence.
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:
&align
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,
&end
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
