[gmx-users] dipole moment

[XAvier Periole]

Hi,

You do not need to use the polarizable martini water model to calculate the dipole of molecules. Or I am missing a point here!

g_dipole should do the work

XAvier. 

On May 13, 2012, at 15:11, dina dusti <dinadusti at yahoo.com> wrote:

> Dear Justin,
> 
> Thank you very much from your response.
> 
> Best Regards
> Dina
> 
> From: Justin A. Lemkul <jalemkul at vt.edu>
> To: dina dusti <dinadusti at yahoo.com>; Discussion list for GROMACS users <gmx-users at gromacs.org> 
> Sent: Sunday, May 13, 2012 5:23 PM
> Subject: Re: [gmx-users] dipole moment
> 
> 
> 
> On 5/13/12 8:41 AM, dina dusti wrote:
> > Dear GROMACS Specialists,
> > 
> > I have one system consists of water and two other molecules. I work by MARTINI
> > CG force field. I want to calculate dipole moment of molecules in water.
> > May I ask you to help me, Please?
> > 
> 
> I doubt you can.  Unless you are using version 2.P of the force field (which contains polarizable water), MARTINI uses a single, uncharged particle to represent water.  If there are no charges, there is no dipole.
> 
> -Justin
> 
> -- ========================================
> 
> Justin A. Lemkul, Ph.D.
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> 
> ========================================
> 
> 
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