Re: [AMBER] Asking About Differences between amber force field ff10 and ff03

From: Aron Broom <broomsday.gmail.com>
Date: Fri, 30 Mar 2012 10:21:30 -0400

is there a paper cited for ff10? if so it would have the information you
are looking for.

2012/3/30 setyanto md <stwahyudi.md.gmail.com>

> Dear Amber User and Developer,
>
> I read in AmberTool 1.5 manual in the section of "specifying a force
> field".
>
> In section 2.2 The ff10 force field, said "*The ff10 force field collects a
> variety of updates and modifications to the (generally rather successful)
> ff99 force field*"
>
> and in the section 2.4 The Duan et al. (2003) force field, said "*The ff03
> force field [19, 20] is a modified version of ff99 (described below). The
> main changes are that charges are now derived from quantum calculations
> that use a continuum dielectric to mimic solvent polarization, and that the
> and backbone torsions for proteins are modified, with the effect of
> decreasing the preference for helical configurations*"
>
> Both forcefield (ff10 and ff03) was based on ff99. But in ff03, it was
> explained the main changes, while in ff10 it is only tell a variety of
> updates.
>
> My question:
> 1. What is the main different between ff10 and ff03 (with newest version is
> ff03.r1 ?
> 2. Can I say that ff10 is more completed and the better forcefield compare
> with ff03 ? because ff10 was revealed at 2010, and ff03 was revealed at
> 2003.
> 3. when people should use ff10 and ff03 ?
> 4. I will make simulation of enzyme molecule in water and also some
> non-aqueous solvent at some different temperature. Which one is better for
> me to use the forcefield ? ff10 or ff03.
>
> Thank you very much for your attention
>
> Regards,
> Setyanto
> itb-indonesia
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>



-- 
Aron Broom M.Sc
PhD Student
Department of Chemistry
University of Waterloo
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Received on Fri Mar 30 2012 - 07:30:07 PDT
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