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DFT calculation for conjugated polymers
Apologies I do not have enough reputation points to post this as a comment. You might have already considered other electronic structure methods, but I would like to suggest consider using density ...
- 101
5
votes
Accepted
How to compute the density of the spherical polymer using radius as a bin from the lammps trajectory?
Understanding the Error:
Reason you get the error is because you are trying to divide two numpy arrays of unequal shape.
len(volumes)=32
len(counts)=33
Therefore, ...
- 2,885
5
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gyration radius of short freely jointed chain with excluded volume
When your joints aren't free
What's the next thing you see?
It's an angle
With joints correlated
Your chain's free-rotated
With an angle
$\overline{\cos \theta}$ was once null
But now the LJ hull
...
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