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 <jalem...@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 <jalem...@vt.edu<mailto:
>> jalem...@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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