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 <[email protected]
<mailto:[email protected]>> 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
========================================
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