Re: amber-developers: xray: new wrinkle on neb/pimd/les old creased face

From: Scott Brozell <>
Date: Fri, 19 Oct 2007 09:41:53 -0700

On Fri, 19 Oct 2007, David A. Case wrote:

> On Thu, Oct 18, 2007, Carlos Simmerling wrote:
> > I've also sent out requests for info on nebrms, several times, with no reply.
> > I'm tempted to remove all of this code if nobody owns it or knows why
> > it is there.
> It would clearly be very useful if we could get at least a temporary fix
> in *today*, so that the code can compile. Unfortunately, I am tied up and
> cannot volunteer.

Based on Dave Mathews reply, a simple patch exists.
I'll commit it, but we have to remember that this is only
a temporary fix.


On Thu, 18 Oct 2007, David Mathews wrote:

> I originally added nebrms to calcuate the RMS for energy
> minimization during neb calculations. There are reduced degrees of freedom
> because the atoms in the first and last image are frozen. This was a
> report item that was helpful for debugging with small systems. For large
> systems, it did not seem particularly important. That means that it can
> now be removed unless somebody objects. I can probably help with that
> cleanup next week. Hope this helps.
Received on Sun Oct 21 2007 - 06:07:49 PDT
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