On Wed, Aug 08, 2012, Raik Grünberg wrote:
> >
> > Currently, the sqm program only prints Mulliken charges to
> > three digits after the decimal place, which can lead to
> > normalization errors. You could try to modify sqm to print out
> > more digits and see if that helps. (Look around line 47 in
> > $AMBERHOME/AmberTools/src/sqm/qm2_print_charges.F90.
>
> Thanks for the hint. I have never programmed in Fortran so i just made
> a guess and changed
> line 43 from:
> write(6,'(" ",i5," ",A2," ",F14.3," ",F14.3)') i, &
> to:
> write(6,'(" ",i5," ",A2," ",F14.6," ",F14.6)') i, &
>
> and applied the same change to line 47 so that it now reads:
> write(6,'(" ",i5," ",A2," ",F14.6)') i, &
>
> ... and recompiled everything and re-run antechamber.
>
> Unfortunately, that didn't make any difference. The new mol2 file is
> identical to the old one.
Is the sqm.out file changed? That is, are there now 6 digits in the Mulliken
charges? I have only limited computer access right now, so I can't do more
checking myself.
....dac
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Received on Fri Aug 10 2012 - 06:00:04 PDT
