AMBER Archive (2005)

Subject: Re: AMBER: cap simulations questions

From: David A. Case (case_at_scripps.edu)
Date: Mon Jul 18 2005 - 11:01:34 CDT

On Mon, Jul 18, 2005, Fabien CAILLIEZ wrote:
>
> It is also said in the AMBER8 manual that one should use igb=10 to deal
> with CAP simulations. However in chapter 5.16, it is said that this option
> is made for use with a cap of water surrounding the whole molecule.
> Does it mean that one should avoid using this option if only capping a
> part of the molecule ?

Yes....dac

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