[gmx-users] Re: parameter of RB potential for OPLS force field

[Justin A. Lemkul]

Yanmei Song wrote:
> Yes, I have read that part and still have no idea how can I do that.  
> That part tells us how to transfer from the OPLS parameters Vi to RB 
> potential in GROMOS force field Ci.  Now what I have is phi and k for 
> periodic potential. Is there any way I can get Ci for RB potential from 
> phi and k in order to use OPLS force field?
> 

I don't know if there is a direct conversion.  There are, however, over 1000 
existing dihedrals in ffoplsaabon.itp; which dihedral are you looking for that 
you can't find?

-Justin

> On Fri, May 15, 2009 at 3:34 PM, Justin A. Lemkul <jalemkul at vt.edu 
> <mailto:jalemkul at vt.edu>> wrote:
> 
> 
>     Please keep all Gromacs-related correspondence on the gmx-users
>     list.  That way, the discussion is archived for the later benefit of
>     others, and you have a chance to reach a wider audience of
>     individuals who may be able to help you.
> 
>     That said, read the manual, section 4.2.12.
> 
>     -Justin
> 
> 
>     Yanmei Song wrote:
> 
>         Dear Justin:
> 
>         If I have the parameters of GROMOS force field for the proper
>         dihedral, which i think they are phi and k for function 1 for
>         periodic type. I wanted to use OPLS force field. As far as I
>         know in OPLS  the dihedral was RB potential in fuction 3. So my
>         question is do you know any method I can transfer this parameter
>         to RB parameters? Or these two potentials have no connections?
>         Thanks
> 
>         -- 
>         Yanmei Song
>         Ph.D. Candidate
>         Department of Chemical Engineering
>         Arizona State University
> 
> 
>     -- 
>     ========================================
> 
>     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
> 
>     ========================================
> 
> 
> 
> 
> -- 
> Yanmei Song
> Ph.D. Candidate
> Department of Chemical Engineering
> Arizona State University

-- 
========================================

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

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