Yes This problem started after we updated to AmberTools17 (with full
recompile).
The /usr/local/amber16/amber.sh is being sourced and echo $AMBERHOME shows
that $AMBERHOME is defined. However, within the python script of
cpinutil.py it appears (from the error) that it is unable to find
$AMBERHOME.
cpinutil.py was working before the update, and we updated to AmberTools17
to be able to use the new –op option.
On Sep 21, 2017 1:24 PM, "Adrian Roitberg" <roitberg.ufl.edu> wrote:
> Did you do this: ?
>
> Please make sure you
> have sourced /usr/local/amber16/amber.sh (if you are using sh/ksh/bash/zsh)
> or /usr/local/amber16/amber.csh (if you are using csh/tcsh)
>
>
> adrian
>
>
> On 9/21/17 3:45 PM, Pacheco, Sayuri wrote:
> > Hello,
> > I'm trying to run a constant pH MD simulation in explicit solvent and in
> > order to prepare a modified prmtop file, the amber17 says to use a python
> > script. The python script is $cpinutil.py -igb 2 -resnames AS4 GL4 -p
> > <tleap_prmtop> \ -op <new_radii.prmtop>. This is the error that I'm
> getting.
> >
> > cpinutil.py -igb 2 -resnames AS4 GL4 -p tassmod4_pH7.prmtop -op
> > raddi_tassmod4_pH7.prmtop
> >
> > Traceback (most recent call last):
> >
> > File "/usr/local/amber16/bin/cpinutil.py", line 24, in <module>
> >
> > (amberhome, amberhome))
> >
> > ImportError: Could not import Amber Python modules. Please make sure you
> > have sourced /usr/local/amber16/amber.sh (if you are using
> sh/ksh/bash/zsh)
> > or /usr/local/amber16/amber.csh (if you are using csh/tcsh)
> >
> >
> > Thank you,
> >
> > Sayuri
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
> --
> Dr. Adrian E. Roitberg
> University of Florida Research Foundation Professor
> Department of Chemistry
> University of Florida
> roitberg.ufl.edu
> 352-392-6972
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Thu Sep 21 2017 - 14:00:04 PDT
