On Fri, Feb 17, 2017, Miguel Garavís wrote:
>
> I have very recently installed Amber12 on my Mac. I want to convert a .upl
> file containing NMR restrictions into a .rst file, using makeDIST_RST. I
> have in my work directory both the .pdb and the .upl files. I have also de
> map file and I use a script (excdiatoamber) to call makeDIST_RST. When I
> run the script (./excdiatoamber) I got an error:
>
> Currently configured for up to 50000 atoms
>
> Using MAP file map.DG-AMBER_PROTEIN_DYANA
>
> ./excdiatoamber: line 1: 27097 Abort trap: 6
> /Users/mgaravis/Amber12/bin/makeDIST_RST -upb $1 -pdb modelOK.pdb -rst
> test.rst -map map.DG-AMBER_PROTEIN_DYANA -report
>
> I have run the same script with the same files (just changing the path) in
> another computer and it does work fine, but not in mine. I cannot figure
> out what it is going wrong... Could you give me some clue please?
I don't have any clues here. It's good that it works on another computer, and
that in turn makes it doubly difficult to debug via email.
Amber12 is quite old, and we have made many improvements to the NMR restraint
codes since then. Consider installing AmberTools16, although we no
longer have files like map.DG-AMBER_PROTEIN_DYANA, so you might have to modify
your workflow. The only other workaround I an think of is to run your
conversions on the machine were makeDIST_RST works.
....dac
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Received on Fri Feb 17 2017 - 05:30:02 PST
