Molecular dynamics simulation of fatty acid lipids

Automatic force field optimization. Given a force field and a set of reference data (e.g. energies and forces from QM calculations, experimental measurements), we tune the force field parameters such that it accurately reproduces the reference data.
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penglai wang
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Joined: Tue Aug 06, 2019 6:07 pm

Molecular dynamics simulation of fatty acid lipids

Post by penglai wang » Sun Nov 10, 2019 5:31 am

The following error occurred when running forcebalance first step ForceBalance.py very_simple.in:
Traceback (most recent call last):
File "/home/wangpenglai/anaconda2/bin/ForceBalance.py", line 39, in Run_ForceBalance
objective = Objective(options, tgt_opts, forcefield)
File "/home/wangpenglai/anaconda2/lib/python2.7/site-packages/forcebalance/objective.py", line 134, in __init__
else: Tgt = Implemented_Targets[opts['type']](options,opts,forcefield)
File "/home/wangpenglai/anaconda2/lib/python2.7/site-packages/forcebalance/gmxio.py", line 1428, in __init__
super(AbInitio_GMX,self).__init__(options,tgt_opts,forcefield)
File "/home/wangpenglai/anaconda2/lib/python2.7/site-packages/forcebalance/abinitio.py", line 145, in __init__
self.mol = Molecule(os.path.join(self.root,self.tgtdir,self.coords))

ValueError: The truth value of an array with more than one element is ambiguous.


ValueError: The truth value of an array with more than one element is ambiguous.

I don't know how to solve it, I hope you can see for help.
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