Hi Sowmya,
You have to create the parmed.py. This is the input file (which could be
called anything - eg. myscript.py) that users create to fit their specific
needs/desires. Then you execute it using parmed parmed.py (or parmed
myscript.py). Sounds like compiling the github source worked just fine.
Bests,
Karl
On Wed, Mar 15, 2017 at 10:31 AM, Sowmya Indrakumar <soemya.kemi.dtu.dk>
wrote:
> Dear All,
> With the IT support in my department, I tried to get the parmed.py script.
> But failed in doing the same.
> Compiling the latest version of parmed from the github source just creates
> the parmed and xparmed executable files and not the *.py files.
>
> For instance, this is what I wish to do using parmed.py
>
> python $AMBERHOME/bin/parmed.py protein.parm7 <<_EOF
> loadRestrt protein.rst7
> setOverwrite True
> tiMerge :1-40 :41-80 :4,44 :30,70
> outparm merged_protein.parm7 merged_protein.rst7
> quit _EOF
>
>
> I need your inputs in this regard.
>
> Thanks in advance
> Regards
> Sowmya
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Received on Wed Mar 15 2017 - 03:30:03 PDT
