I reran antechamber and the sqm.out file error states:
ERROR!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: E = -0.1772E+07 DeltaE = -0.3697E+01 DeltaP = 0.5747E-01
QMMM: Smallest DeltaE = 0.2632E+00 DeltaP = 0.6418E-01 Step = 99
What does this mean?
Kind regards,
Andre
----- Original Message -----
From: "case" <case.biomaps.rutgers.edu>
To: <amber.ambermd.org>
Sent: Thursday, January 06, 2011 12:20 AM
Subject: Re: [AMBER] antechamber error
>
> On Wed, Jan 05, 2011, Andre Serobian wrote:
> >
> > Running: /usr/local/amber11/bin/sqm -O -i sqm.in -o sqm.out
> > Error: cannot run "/usr/local/amber11/bin/sqm -O -i sqm.in -o sqm.out"
> > of bcc() in charge.c properly, exit
>
> You need to look at the sqm.out file for information about what went
> wrong.
>
> ...dac
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Received on Wed Jan 05 2011 - 16:30:03 PST
