[ase-users] ASE-Amber interface

[Charles-Alexandre Mattelaer]

Dear ASE community

I was wondering if someone could help me getting the ASE-interface working
properly? Following the example of 2 H2O (
https://wiki.fysik.dtu.dk/ase/ase/calculators/amber.html ) I keep getting
the following error (which according to a google search has is related to
scipy) :

/usr/lib/python2.7/dist-packages/scipy/io/netcdf.py:297: RuntimeWarning:
Cannot close a netcdf_file opened with mmap=True, when netcdf_variables or
arrays referring to its data still exist. All data arrays obtained from
such files refer directly to data on disk, and must be copied before the
file can be cleanly closed. (See netcdf_file docstring for more information
on mmap.)
  ), category=RuntimeWarning)

I literally copy-pasted the input files from previously mentioned website,
so I'm a bit lost since I have no very little python knowledge. Could i
write the coordinates in another format than netcdf?

Kind regards and thanks in advance

Charles-Alexandre Mattelaer
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