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
ö and ø 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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Received on Fri Mar 30 2012 - 03:00:03 PDT
