Hi everybody,

I'm working on modeling polymer blends found something in the resource center on the accelrys website:

"To obtain an accurate prediction of the local interaction energies  between chain segments,

it is important to use a representative sample  of the available conformations for each chain.

These are generated using  simulated annealing or using a Monte Carlo approach based on

rotational  isomeric state (RIS) statistical weights."

(Source: http://accelrys.com/resource-center/case-studies/archive/misc/misc.html )

Perhaps I missunderstand something but I was wondering about following aspects:

1) Is the information you get from RIS calculations (done on one chain, as far as I got it)  simply applicable on an bulk model? I am not sure whether the torsions in an one chain conformation state should be automatically representative for chain conformation in bulk models!?

2) Is there a possibility to do such RIS calculations on polymer chains in Materials Studio and how do I use these results in the best way for further AC and Dynamics tasks? How do I use those approches mentioned on the website?

Thank you very much.

Best regards

Romans