[gmx-users] Force field parameters for the heme in ff53a6

Justin A. Lemkul jalemkul at vt.edu
Thu Aug 5 00:13:53 CEST 2010

It appears that the parameters in 53a6 are unchanged relative to 43a1, the 
reference for which is the GROMOS manual.  Unfortunately, you have to pay the 
licensing fee to obtain the manual.  There are certainly several literature 
references for various aspects of the GROMOS functional form and parameters, but 
none that I am aware of that specifically details the derivation of heme.


Arthur Roberts wrote:
> Hi, All,
> Does anyone know where the force field parameters for the heme in the 
> ff53a6 force field were obtained?
> Much appreciated,
> Art
> Art Roberts
> 7254 Shoreline Dr. #130
> San Diego, CA 92122
> cell: 206-850-7468
> email: aroberts99163 at yahoo.com
> skype=aroberts92122


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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