Dear All,
I am using an apr.py script for APR method in CHCl3. Host is a
calix[6]arene with different guests. I am working now with a piridine
guest. The simulation are currently at the equilibrium stage. It went
smoothly up to the p16 window. I have got this error:
Traceback (most recent call last):
File "apr.py", line 1210, in <module>
main()
File "apr.py", line 1185, in main
this.run_setup()
File "apr.py", line 927, in run_setup
self.prepare_and_simulate('translation')
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
I have attached the apr.in file. Could someone help me?
Thank you
--
Maura Malinska
Research Associate
Faculty of Chemistry
University of Warsaw
ul. Ludwika Pasteura 1, 02-093 Warsaw, Poland
tel. 22 55 26 356
mmalinska.chem.uw.edu.pl
www.uw.edu.pl,
http://crystal.chem.uw.edu.pl/staff/malinska.html
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Received on Tue Nov 28 2017 - 03:30:03 PST
