I think i've figure the format out. should look something like:
&align
num_datasets=2,
dcut= -1.0, freezemol= .false.,
ndip= 10, dwt= 5*0.1, 5*0.1
gigj= 5*-3.1631,5*-3.1631,
dij= 5*1.041,5*1.041,
s11= -4.236,-4.236
s12= 56.860,56.860
s13= -34.696,-34.696
s22= -27.361,-27.361
s23= -12.867,-12.867
dataset=1,
id(1)=20, jd(1)=19, dobsl(1)=-2.13, dobsu(1)=-2.13,
id(2)=31, jd(2)=30, dobsl(2)= 1.10, dobsu(2)= 1.10,
id(3)=43, jd(3)=42, dobsl(3)=-5.54, dobsu(3)=-5.54,
id(4)=73, jd(4)=72, dobsl(4)=-5.05, dobsu(4)=-5.05,
id(5)=97, jd(5)=96, dobsl(5)=-8.83, dobsu(5)=-8.83,
dataset=2,
id(6)=20, jd(6)=19, dobsl(6)=-2.13, dobsu(6)=-2.13,
id(7)=31, jd(7)=30, dobsl(7)= 1.10, dobsu(7)= 1.10,
id(8)=43, jd(8)=42, dobsl(8)=-5.54, dobsu(8)=-5.54,
id(9)=73, jd(9)=72, dobsl(9)=-5.05, dobsu(9)=-5.05,
id(10)=97, jd(10)=96, dobsl(10)=-8.83, dobsu(10)=-8.83,
&end
---- Original message ----
>Date: Mon, 19 Dec 2005 17:01:13 -0600
>From: <dmcelh.uchicago.edu>
>Subject: AMBER: rdc multiple tensors
>To: amber.scripps.edu
>
>How are 2 alignment tensors incorporated into amber? the
>'num_datasets' seems to work fine, but i am having trouble
>adding in the 'dataset' function with the RST.dip file.
>please advise.
>
>dan m.
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Received on Tue Dec 20 2005 - 18:53:02 PST
