[gmx-users] reagarding polarisable force field in gromacs

[Justin A. Lemkul]

sreelakshmi ramesh wrote:
> Dear justin ,
>                     I am using tip4p water model for my work and i have 
> the tip4p.itp file
> if i just wanted polarisable force field so as  you told me i have the 
> tip4p.itp file.should i modify this file or the force field.itp file
> 

As I suggested before, you will find some useful information in sw.itp, which, 
conveniently, is a polarizable water model.  If you want to continue to receive 
free help, please apply what has been offered previously and ask specific 
questions when you run into problems.

-Justin

> reagrds,
> shree
> On Mon, Dec 20, 2010 at 9:33 AM, Justin A. Lemkul <jalemkul at vt.edu 
> <mailto:jalemkul at vt.edu>> wrote:
> 
> 
> 
>     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>
>         <mailto: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> <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 <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

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