Is there a better way to carry out Primitive Path Analysis by Kremer-Grest model?

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1

Axel

Thanks for your reply

At first, I set the pair_coeff/epsilon to 0.0, this may set intrachain excluded-volume interactions disabled

The result is wrong

Because not all intrachain excluded-volume interactions are considered!

There are some intrachain excluded-volume interactions in FENE potential

So I fix the bond_fene.cpp code

Best wishes

Yongjin Ruan

2

Axel

Thanks for your reply

At first, I set the pair_coeff/epsilon to 0.0, this may set intrachain excluded-volume
interactions disabled

​certainly not the pair_coeff epsilon, but the bond_coeff one. if you look
through the source code, you should see that this will have the exact same
effect than commenting out ​the code you commented out.

axel.