[gmx-users] about MARTINI forcefield

XAvier Periole x.periole at rug.nl
Sun Mar 15 19:32:27 CET 2009

The first ting to do would be to read the later papers describing the  
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  
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,

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:    wende1225 at gmail.com
> Tel:        025-83595329
> Address:  National Laboratory of Solid State Microstructures,
> Nanjing University, Nanjing 210093, China
> =======================================
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