[gmx-users] how to use a new force field

[Justin A. Lemkul]

Amit Choubey wrote:
> Hi,
> 
> so is it a good idea to edit the original gromacs files in top directory 
> for introducing new force field or is there a way to compliment the 
> existing FF files by a new file made by me?  

It is generally better to not mess with system-level force field files unless 
you're very sure of what you're doing, and experienced in making such changes. 
If you alter one of the original force field files, and you don't do it right, 
reverting the changes is often difficult.  If, for example, you want to modify 
the OPLS-AA force field, do not ever make any changes to the original file, 
instead implement them in files like ffoplsaa_mod.*

It is even safer to implement your changes in the local directory until you are 
confident everything is working properly, then if you're comfortable that you've 
done everything 100% right, move your files into /share/top for convenience later.

-Justin

> 
> Amit
> 
> On Tue, Sep 8, 2009 at 2:38 PM, Justin A. Lemkul <jalemkul at vt.edu 
> <mailto:jalemkul at vt.edu>> wrote:
> 
> 
> 
>     Amit Choubey wrote:
> 
>         hi gromacs user,
> 
>         Is there any good way to introduce new force field in the
>         gromacs library?
> 
> 
>     Read in the manual about the organization of existing force fields,
>     as well as the component files that are necessary to make it
>     function.  Beyond that, look at the implemented force fields
>     themselves and see how they work together.
> 
>     -Justin
> 
>         Amit
> 
>         ------------------------------------------------------------------------
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> 
>     -- 
>     ========================================
> 
>     Justin A. Lemkul
>     Ph.D. Candidate
>     ICTAS Doctoral Scholar
>     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
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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