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

Justin A. Lemkul jalemkul at vt.edu
Sat May 16 00:34:18 CEST 2009

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.


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 | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list