[gmx-users] reagarding polarisable force field in gromacs

[Mark Abraham]

On 20/12/2010 3:44 PM, 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

A non-polarisable water and a polarisable rest of the force field sounds 
like an expensive random number generator. I think you need to make sure 
you're trying to do something that is backed by some peer-reviewed 
literature.

Mark

>
> 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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