On Mon, 9 Feb 2015 20:46:58 -0500
David A Case <case.biomaps.rutgers.edu> wrote:
> On Mon, Feb 09, 2015, Hannes Loeffler wrote:
> >
> > the invocation of antechamber below gives a somehwat unexpected
> > result. I would have expected that sqm would get the coordinates
> > from min.rst7 but instead gets those from ac.mol2. final.mol2 will
> > have the coordinates from the restart file as expected.
>
> I agree with your expectation. Try the patch in the attached file
> (untested!) to see if that helps. (Basically, I just moved the
> additional file operations before the charge calculation, rather than
> after it. At least, that's what I tried to do....)
I have one more.
When I use am1bcc to compute the BCC from an AC file with Mulliken
charges I will get non-equivalenced charges. I thought that I could
get these when I run antechamber with the -eq switch but this doesn't
do it. From a quick look through the source code is seems that the
corresponding code (through a call to identify_equatom) is only
triggered when -c is either bcc or resp.
Many thanks,
Hannes.
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Received on Wed Feb 11 2015 - 02:30:03 PST
