On 31/05/2012 01:48, hwchem chem wrote:
> Dear Amber users,
>
> I would like to run MD simulation for cytochrome complex but I am facing a problem with the HEM force field.
> As you know, Antechamber, can't be used for that because of the Fe atom.
>
> I found some articles about that such as,
>
> J. Phys. Chem. B 2008, 112, 8165–8173
> Chem. Rev. 2004, 104, 3947-3980
> J. Am. Chem. SOC1.9 93,115, 9620-9631
> Also, I tried to use the force field found by Bryce Group, (heme-all-atom) http://www.pharmacy.manchester.ac.uk/bryce/amber
>
Dear Hassan,
Have a look at the supporting information in
http://dx.doi.org/10.1002/jcc.21922
Regards,
Mark
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Received on Thu May 31 2012 - 03:30:03 PDT
