[gmx-users] Re: parameter of RB potential for OPLS force field
ysong30 at asu.edu
Sat May 16 00:44:13 CEST 2009
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?
On Fri, May 15, 2009 at 3:34 PM, Justin A. Lemkul <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.
> 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
Department of Chemical Engineering
Arizona State University
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