Hi Dave,
I'm not sure I follow what this means for the CMAPs - is there a problem?
carlos
On Tue, Dec 21, 2021 at 11:41 PM David Cerutti <dscerutti.gmail.com> wrote:
> Hello Amberites,
>
> After some wrestling with it, I've managed to get *sander*'s &debugf
> namelist
> in gear to print out the forces due to various force field terms that I
> should expect on each atom. However, I am trying to prepare / debug a CMAP
> force calculation, and when I create a system with these terms in it I find
> that the &debugf output is messed up in precisely the atoms affected by the
> CMAP term. I can examine my other forces to verify that they are correct.
> The &debugf module has no apparent capability to handle CMAPs (and,
> presumably, other CHARMM terms). Instead, the forces seem to shine through
> the output like speckling in a corrupted photograph, adding their image to
> every existing quantity (including the total energy). The various
> components do not, it seems, add up to the total energy, either, so there
> is definitely more than one accounting issue here.
>
> The &debugf namelist is actually a great tool, if used properly. It's why
> I tried to include an elaborated version of it in *mdgx*, although I
> probably have to update that to give proper treatment to CMAPs as well.
>
> Dave
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Received on Thu Dec 23 2021 - 08:00:02 PST
