Re: AMBER: Hbonds

From: David A. Case <>
Date: Fri, 15 Jun 2007 11:06:26 -0700

On Thu, Jun 14, 2007, 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).


The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Sun Jun 17 2007 - 06:07:34 PDT
Custom Search