Re: AMBER: Solvation Issues

From: David A. Case <>
Date: Wed, 26 Sep 2007 16:16:58 -0700

On Wed, Sep 26, 2007, Eddie Men wrote:
> Here is the task I have at hand. I want to model the active site of a
> protein with explicit water molecules
> (used solvateCap), and the non active site of the protein will be born
> model (igb=12).

Not sure what igb=12 is....

> I would like to know if it is possible to make constant pH simulations
> with such a system,

No, this is not possible.

> Also, about the cap, does it keep the same number of solvant molecules
> during the simulation



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Received on Sun Sep 30 2007 - 06:07:17 PDT
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