AMBER Archive (2007)

Subject: Re: AMBER: Hbonds

From: David A. Case (case_at_scripps.edu)
Date: Fri Jun 15 2007 - 13:06:26 CDT

On Thu, Jun 14, 2007, mbrut_at_laas.fr wrote:
>
> > This is correct. We are working on getting second derivatives for the GB
> > energy function, but this is not yet completed. The general workaround
> > (by no means completely satisfactory) is to minimize with epsilon=4r
> > (that is, dielc=4 and eedmeth=5), then use that also for normal modes.
> > It is not well established yet how good or bad an approximation this is.
>
> isn't it possible, but with igb=0 ?

Yes it is certainly possible. I just note that the development of second
derivatives for GB is now complete (in NAB).

...dac

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