On Mon, Mar 11, 2013, Bayse, Craig A. wrote:
>Using MAP file /apps/amber/12/openmpi-1.6/dat/map.DG-AMBER
>ERROR no map function for H2'2 GUA :data= 1 GUA H2'2 2 CYT H2'1 6.0
These errors are usually straightforward to pursue: look in
$AMBERHOME/dat/map.DG-AMBER. There is almost always a mismatch between the
input pdb file and the map file.
For the NMR tutorial, the PDB file supplied there uses outdated atom names,
that are no longer supported by the map.DG-AMBER file. We will have to update
the tutorial.
>4 HIS HD2 28 ALA HB* 6.000
>
>ERROR no map function for HB* ALA :data= 4 HIS HD2 28 ALA HB* 6.000
You can see if you examine the map.DG-AMBER file that there is no entry for
HB*. I'm guessing that you mean a non-stereospecific assignment for HB2/HB3.
As you will see from the file, this is called QPB or QB.
[If you were directed to use "HB*" from some Amber source, let us know, and we
will try to update it.]
....dac
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Received on Fri Mar 15 2013 - 05:30:03 PDT
