AMBER Archive (2007)

Subject: Re: AMBER: using glycam04 parameters

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Wed Apr 18 2007 - 05:57:02 CDT

On Tue, Apr 17, 2007, Sara Alexandra Moura wrote:

> How can I use the parameters for beta-glucose? Xleap always tels me the
> parameters for the C1-OH linkage are missing and it does not recognize the
> OH...

I wonder if the FF parameters for hemiacetals are in GLYCAM FF. It
might have only FF parameters for Methyl-glycoside derivatives... In
this case, just pick up the missing FF parameter from GAFF for
instance, or compute your own FF parameter.

regards, Francois

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