From: Nitin Bhardwaj (nbhardwaj_at_gmail.com)
Date: Wed Aug 02 2006 - 14:40:55 CDT
I am not sure about Charmm but you can do that in amber ff. You can
create a bond between the Zn and the nitrogens using the 'bond'
command and then use the parameters in Ross walker's thesis available
on his website.
On 02/08/06, Gaurav Sharma <sharma_at_coe.neu.edu> wrote:
> Hi All,
> I want to simulate Zinc ion - Histidine coordination bonding using NAMD.
> Is it possible to simuate this bond with the available parameters for
> Zn+2 ion in the Charmm force-field?
> Can this bond be modeled as a covalent bond with some tweaking of the
> A more generic question would be: Is it possible to simulate
> coordination bonds between metal ions and protein?
> Thanks for your help.
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