Hello Stéphane,
> Does anybody know some MD papers/refences where the CHARMM and AMBER ff are
> compared especially when they are used for simulations of long alkane (n <
> 4).
When you derive RESP/ESP charges for alkanes this is important to be
aware of this paper:
http://www3.interscience.wiley.com/journal/109583172/abstract
However, if you are interested in esters with long fatty chains there
is not this problem...
regards, Francois
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Received on Thu Dec 03 2009 - 12:00:02 PST
