[gmx-users] Heme-O2 parameters

Justin A. Lemkul jalemkul at vt.edu
Tue Jul 1 15:27:10 CEST 2008

If they are not among the user contributions, and if they are not 
published somewhere in the literature, you will have to derive them 
yourself (an advanced topic!).  See here:


And this one is probably applicable in your case, as well:



Rotem Sertchook wrote:
> Dear All,
> I'm looking for gromacs parameters for  heme  bound to oxygen molecule 
> . I will appreciate getting the parameters or any tip considering the 
> best way to create them.
> Thank you
> Rotem Sertchook
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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