On Thu, Jan 26, 2012, Olena Dobrovolska wrote:
> ERROR no map function for H ALA :data= 26 ALA H 26 ALA QB 3.42
To be conservative, the makeDIST_RST program does not map atoms to themselves
by default (in order to help catch typos in your input files.) If you look
at the map.DG-AMBER file, you will see that the ALA mapping takes "HN" (in
NMR-language) to H (in Amber language).
In the old days, NMR people almost always called the amide proton "HN". This
is by now mostly out of date. But you can just edit the map file to map "H"
to "H", which should solve your problem.
[You may also find that the map file doesn't know about residues like ARG+
and GLU- (not sure, since it may be smart enough to use only the first three
characters. If so, you need to edit the 7-col file.]
...good luck....dac
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Received on Thu Jan 26 2012 - 14:00:03 PST
