[gmx-users] reagarding polarisable force field in gromacs

[Justin A. Lemkul]

sreelakshmi ramesh wrote:
> Dear justin ,
>                    I read the manual and i didnt get it thats why i 
> sought the help of people here.i want to know how to use those 
> polarisable force field.
> 

Then what you should have found is that there are no polarizable force fields in 
Gromacs, but it may be possible to implement one using the contents of sw.itp (a 
simple water model) as a template.  The files you would need to create (and 
their contents) will be described in Chapters 4 and 5 of the manual.  Beyond 
that, you would have to be very specific as to the part(s) of implementation 
with which you're having difficulty.  Otherwise, you'll just get pointed to the 
manual.

-Justin

> On Mon, Dec 20, 2010 at 9:15 AM, Justin A. Lemkul <jalemkul at vt.edu 
> <mailto:jalemkul at vt.edu>> wrote:
> 
> 
> 
>     sreelakshmi ramesh wrote:
> 
>         Dear all,
>                    can anyone tell me if there  are polarisable force
>         field available in gromacs.I need to use dang chang force field
>         which is polarisable force field for my work.I have used
>         classical force fields before can anyone help me out regaring this.
> 
> 
>     Start by reading the manual.  All of the force fields included in
>     Gromacs are described.  Polarizability is discussed in section 4.4,
>     mostly in relation to water models.
> 
>     -Justin
> 
> 
>         thanks in advance ,
>         shree
> 
> 
>     -- 
>     ========================================
> 
>     Justin A. Lemkul
>     Ph.D. Candidate
>     ICTAS Doctoral Scholar
>     MILES-IGERT Trainee
>     Department of Biochemistry
>     Virginia Tech
>     Blacksburg, VA
>     jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080
>     http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> 
>     ========================================
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> 

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================