Re: [AMBER] Comparison of the CHARMM and AMBER parameters for alkane

From: FyD <>
Date: Thu, 03 Dec 2009 20:43:10 +0100

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:

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
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