Reading with no knowledge of this code or what you are up to, why not
look at /net/scratch/people/plgmauram/cb6_pir/apr_solvate.py around line
119 for clues? Is that Amber code?
Bill
On 11/28/17 3:25 AM, Maura Malinska wrote:
> File "apr.py", line 464, in prepare_and_simulate
> apr_solvate.setup_solvate(self.warning, self.solvent_model,
> self.num_solvent, self.ions, self.amber16)
> File "/net/scratch/people/plgmauram/cb6_pir/apr_solvate.py", line
> 119, in setup_solvate
> if manual_removal is not None:
> UnboundLocalError: local variable 'manual_removal' referenced before
> assignment
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Received on Tue Nov 28 2017 - 04:00:02 PST
