O
n Sun, Mar 16, 2014 at 1:57 PM, Jacopo Sgrignani <sgrigna.gmail.com> wrote:
>
> Dear all
>
> I'm trying to run a gaussian/amber qm/mm calculation with the input below.
>
> I checked the atom indexes, and now the QM part seems to be correct.
>
> However the calculations ends with this message
>
>
>
> LOADING THE QUANTUM ATOMS AS GROUPS
>
This does not appear to be an error message. The error may be printed
elsewhere in the output file or it may have been printed to stderr...
[snip]
> qmmask='.6058, 6059, 6023, 6061, 6060, 6062, 14023, 14022, 14024, 2752,
>
> 2755, 2756,
>
>
>
> 2757, 6030, 6028, 6026, 6027, 2781, 2784, 2786, 2785, 2496, 2499, 2501,
>
> 2500, 2471,
>
>
>
> 2474, 2476, 2475, 1327, 1330, 1332, 1331, 6599, 6600, 23365, 23364,
>
> 23366, 6021,
>
>
>
> 6022, 6024, 6025, 6002, 6003, 6004, 6005, 6006, 6063, 6065, 6064, 6029,
>
> 6031, 6032,
>
>
>
> 2472, 6033, 2473, 2497, 6053, 6034, 6035, 6054, 2498, 1329, 1328, 2782,
>
> 2783, 2753, 2754',
>
This mask string is out of control. The whole mask should be on one line
(it appears like there are multiple lines to me). Also, many masks in
Amber have a hard limit of ~256 characters. Yours is quite a bit longer,
although qmmask appears to have a larger limit of 1024 characters which
should be enough here. In any case, you can condense this mask
significantly. For instance, '.6058, 6059, 6023, 6061, 6060, 6062' can be
condensed to '.6058-6062,6023' (and likewise for a large fraction of your
selection).
>
>
> qmshake=0,
>
>
>
> qm_ewald=2, qm_pme=1
>
>
>
> &end
>
>
>
> &gau
>
>
>
> method = B3LYP,
>
>
>
> basis = 6-31G*,
>
Maybe try putting single quotes around B3LYP and 6-31G*. These are
technically strings and should be indicated as such in a Fortran namelist.
For more helpful advice I think we'll need to see what the actual error
message was (see if any temporary Gaussian output files have errors in
them). Also check that the stderr stream did not actually have any error
messages printed to it...
HTH,
Jason
-
-
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Sun Mar 16 2014 - 11:30:03 PDT
