[gmx-users] Re: Calculating the dipole moment vectors of functional groups

Andrew DeYoung adeyoung at andrew.cmu.edu
Fri Nov 9 16:18:38 CET 2012

Hi again,

I forgot to mention that the functional groups that I will consider have
overall no net charge.  I gave the hydroxyl group as a prototypical example
in my last post, but this is a bad example because hydroxyl groups are
typically not neutral.  The groups that I will consider will be.

Andrew DeYoung
Carnegie Mellon University

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