| 9:00:16 AM PST - Wed, Feb 13th 2013 |
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My recommendation would be to divide the polymer into managable segments (3 to 5 carbon atoms in the chain) and perform a series of RESP calculations with different constraints, until you find a set of charges that with constraints applied is not too much different from unconstrained charges. In this way you will find charges that maintain strict charge neutrality for the individual segments, without this being a significant deviation from unconstrained RESP charges.
Done this way, the RESP procedure will do the averaging for you.
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