Alex,
I’d be very interested in knowing the charges on individual atoms in the alkane-thiol chains if you have that data. I’m modeling a similar system using published OPLS/Charm parameters, but I suspect in reality the charges in this system are different from those parameterized for isolated molecules.
Thanks,
Dave
Ps: if the data is in the paper, forgive me, I had to put in an interlibrary loan request. For some odd reason, we don’t subscribe to Science.