The first ting to do would be to read the later papers describing the
philosophy
of the force field. There you'll find clear examples of how small
molecules can
be parameterized.
This goes in two main steps: i) geometrization: define the number of
beads,
bonds, angles, dihedrals to describe the molecule. ii) typography:
define the
bead type to use for each bead. Both steps need to be iterated to get
to the
best result. You'll need experimental data and atomistic simulations
to fit
your model to.
Have fun,
XAvier.
On Mar 14, 2009, at 4:08 AM, lammps lammps wrote:
Hi MARTINI forcefield users,
I am very interesting in using the MARTINI forcefield for simulating
my molecules, But I am not very familiar with it. So I hope some
kind people can help me about its application.
I want to know if It is suitable for the molecules of attached
figures. It have TWO joint benzenes and ONE linked benzenes. If it
is, what I should take care of ?
Thanks in advance.
--
Wende Tian
Email: [email protected]
Tel: 025-83595329
Address: National Laboratory of Solid State Microstructures,
Nanjing University, Nanjing 210093, China
=======================================
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