Dear Dr. Thomas Steinbrecher,
Thanks for your instant reply. I have already read the old Amber tutorials and also know what i should do.But i still cannot find the parameters i need ,i hope somebody who had done the same system as i do and can give me the parameters ,because i found there is some trouble for me to develop the parameters.
Best regards!
kk zhu
> Date: Fri, 16 Sep 2011 11:36:31 -0400
> From: steinbrt.rci.rutgers.edu
> To: amber.ambermd.org
> Subject: Re: [AMBER] help!!zinc parameters
>
> Hi,
>
> one of the older Amber tutorials deals with this question in detail:
>
> http://ambermd.org/tutorials/advanced/tutorial1_orig/
>
> with copper instead of zinc, but the situation is quite comparable I
> think. However, I believe force field parameters for such a metal-ligand
> system can not be easily given. You would probably have to trust someone
> else's parameterisation for a similar system or develop the parameters
> yourself, e.g. based on QM calculations or existing structures.
>
> Kind Regards,
>
> Dr. Thomas Steinbrecher
> formerly at the
> BioMaps Institute
> Rutgers University
> 610 Taylor Rd.
> Piscataway, NJ 08854
>
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Received on Mon Sep 19 2011 - 05:00:03 PDT
