Hi Steve,
> In the "metalpdb2mol2.py" script, I have the first two paths as
>
> #!/usr/local/amber16/lib/python2.7/site-packages
> # Filename: metalpdb2mol2.py
In the first line of the script, you should specify the path of python program but not a directory.
Have you installed the miniconda in your AMBER? If so, you can try to replace the first line with:
#!/usr/local/amber16/bin/amber.python
to see whether it works or not.
Another thing is it seems you used a relative old MCPB.py (based on your directory’s name is amber16), I would suggest you use the most recent version of AmberTools (the new AmberTools has less bugs in it), which is free to obtain: https://ambermd.org/GetAmber.php#ambertools <https://ambermd.org/GetAmber.php#ambertools>, along with a binary version through conda is available.
Hope it helps,
Pengfei
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Received on Fri Nov 20 2020 - 08:30:04 PST
