Re: [AMBER] Error running metalpdb2mol2

From: Pengfei Li <>
Date: Wed, 17 Nov 2021 19:03:30 -0600

Hi Sam,

Can you change the top line in to #!/home/swalsworth/amber20_src/bin/amber.python to see whether it works?


> On Nov 10, 2021, at 5:45 AM, Sam Walsworth (Researcher) <> wrote:
> Hi all
> I'm trying to use metalpdb2mol2 to convert Ag pdb into mol2 for use in an organosilver complex ( -i ag.pdb -o ag.mol2 -c 2) when I get the error:
> Traceback (most recent call last):
> File "/home/swalsworth/amber20_src/bin/", line 10, in <module>
> from pymsmt.mol.pdbio import get_atominfo_fpdb
> ModuleNotFoundError: No module named 'pymsmt'
> Having read around a previously reported similar error, I noticed that the top line of the file is #!/home/usr/amber20_src/bin/amber.python which I believe is what it should be
> I also have a pymsmt directory at ~/amber20_src/lib/python3.8/site-packages/pymsmt so I believe everything is in the right place (possibly naively) and as a result am unsure how to resolve the error.
> Anyone seen this before?
> Sam
> University of Huddersfield inspiring global professionals.
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Received on Wed Nov 17 2021 - 17:30:02 PST
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