Dear Prof. Case,
Thank you very much. Everything thing is going OK now with the AMBER 16
recently installed. It was not necessary to use python script.
Many thanks also to Elvis Martin
Best regards and Merry Christmas for all of you!
2017-12-15 10:43 GMT-03:00 David A Case <david.case.rutgers.edu>:
> On Thu, Dec 14, 2017, Investigador Química wrote:
> >
> > I had the Amber12 that worked well. The same calculations I tried to run
> on
> > Amber16 newly installed on another computer. The extract_coords of
> Amber16
> > indicates the following error
> >
> > At line 434 of file make_crd_hg.F (unit = 5, file = 'stdin')
> >
> > Fortran runtime error: Bad value during floating point read
> >
> > make: *** [all] Error 141
> >
> > In addition the mdcrd file of the prod1 generated by Amber16 has a size
> of
> > 3,573.oo8 unlike the same file generated by Amber12 that has a size of
> > 7,231,781.
>
> The default file format for trajectory files changed in Amber16 to netcdf.
> This is probably the reason for the file size change; I don't know if
> mmpbsa handles netcdf files or not, but the error message quoted above
> is at a place where the code is expecting to find the older format. Set
> ioutfm=0 if you want to go back to using ASCII trajectory files.
>
> ...hope this helps...dac
>
>
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>
--
Área de Software
Investigación Facultad de Química
Universidad de Santiago de Chile
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Received on Tue Dec 19 2017 - 03:30:03 PST
