Dear all,
I am contacting you since we found some issue running parmed under Amber20
installat. Namely, the minimize function ends always up with the error:
Unexpected failure:
TypeError: '>=' not supported between instances of 'int' and 'NoneType'
Traceback is
File
"/opt/amber20/lib/python3.9/site-packages/parmed/tools/parmed_cmd.py", line
161, in _normaldo
action.execute()
File "/opt/amber20/lib/python3.9/site-packages/parmed/tools/actions.py",
line 4190, in execute
san_min(self.parm, self.igb, self.saltcon, self.cutoff, self.tol,
File
"/opt/amber20/lib/python3.9/site-packages/parmed/tools/simulations/sanderapi.py",
line 135, in minimize
results = optimize.minimize(energy_function, parm.coordinates,
File
"/opt/amber20/miniconda/lib/python3.9/site-packages/scipy/optimize/_minimize.py",
line 623, in minimize
return _minimize_lbfgsb(fun, x0, args, jac, bounds,
File
"/opt/amber20/miniconda/lib/python3.9/site-packages/scipy/optimize/lbfgsb.py",
line 367, in _minimize_lbfgsb
if n_iterations >= maxiter:
I hope you can help us finding a solution to fix the issue.
Many thanks in advance
Emanuele
--
*Emanuele Casali, Ph. D.*
Postdoctoral Research Fellow
University of Pavia
Department of Chemistry
Viale Taramelli, 10
27100 Pavia - Italy
Phone: +39 3409133834
e-mail: emanuele.casali01.universitadipavia.it
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Received on Thu Aug 04 2022 - 13:33:08 PDT
