Hi everyone!
The OPLS AA SEI for carbohydrates scales the 1,5 and 1,6 interaction
by a certain factor. How do I go about introducing the scaling of
these intearctions in the ff parameters? The CHARMM ff also has
certain 1,4 parameters, I am not sure how we can go about placing
these specific parameters in the ff.
Your help is greatly appreciated. Thanks.
See use of fudgeQQ and nrexcl in section 5.7.1, and discussion of pairs
and exclusions in 5.3.4 and 5.4. Basically you will want to exclude 1,5
and 1,6 interactions with nrexcl and generate pair parameters by some
mechanism. Different scalings for 1,4 1,5 and 1,6 would be a pain.
Mark
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