On Wed, Jul 10, 2013, Jose Borreguero wrote:
>
> I am trying to load a pcy file in tleap:
> >loadAmberParams myfile.pcy
What is a .pcy file? I think you will have to upload the file so that we can
try to reproduce the error. Just say what *you* think the offending lines
doesn't allow much debugging to take place.
>
> I get the following errors:
> Unknown keyword:
> in parameter file. Perhaps a format error?
> WARNING: incomplete Improper Torsion line:
> CT N* C CM 1 180. 2.
> Unknown keyword: CT-N*-CB-C in parameter file. Perhaps a format error?
> Unknown keyword: CT-OS-C -C in parameter file. Perhaps a format error?
You can check your file against frcmod files in $AMBERHOME/dat/leap/parm: look
for files with an IMPROPER keyword. Maybe you can see something that differs
between those and your files. Otherwise, the usual debugging advice applies:
try to find the simplest files that will fail, and try to find what triggers
that failure.
...dac
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Received on Thu Jul 11 2013 - 05:30:04 PDT
