[gmx-users] reagarding polarisable force field in gromacs

[sreelakshmi ramesh]

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

reagrds,
shree
On Mon, Dec 20, 2010 at 9:33 AM, Justin A. Lemkul <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>> 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
>
> ========================================
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