no, you cannot easily change the functional form without doing programming.
I was referring to your question about using your own set of parameters.
We do provide source code for people that are capable of changing
the functional form of the energy equation.
Gobind Singh Bisht wrote:
> 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.csb.sunysb.edu
> <mailto:carlos.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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Received on Wed Nov 29 2006 - 06:07:46 PST
