AMBER Archive (2006)

Subject: Re: AMBER: How to specify user defined force fields or its parameters in amber??

From: Gobind Singh Bisht (gsbisht1_at_gmail.com)
Date: Tue Nov 28 2006 - 07:56:10 CST

Hi carlos,
           I could not find any directions to change the energy eqn of the
Classical amber force field i.e drop some terms or add some new terms with
their parameters. how shld i do that?

On 11/28/06, Carlos Simmerling <carlos_at_csb.sunysb.edu> wrote:
>
> yes, it is possible and quite common to modify parameters.
> I suggest that you work through some of the Amber tutorials
> that show how to do this. Check the Amber page or Ross Walker's
> page:
> http://www.rosswalker.co.uk/tutorials/amber_workshop/
>
> then you can ask questions about things that are not covered in
> any of the tutorials.
>
> Gobind Singh Bisht wrote:
>
> > Dear amber users,
> > Is thr anyway you can specify a user
> > defined force field in amber or atleast your own set of parameters?.
> > One way could be change edit the source code itself or the parameter
> > files. Even if u have to do that, U need to know the structure of the
> > source code, which i dont. Can someone help me or guide me to some
> > tutorial.
> > thanx in advance
>

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