Hello,
I'm not sure that dumping the density matrix will help you finding your
SCF convergence problem.
Anyway, if you really want to dump it, this is for the moment
experimental in SEBOMD. The namelist keyword is 'pdump' (i.e., set
'pdump = 1' in the &sebomd namelist). To activate it, you need to
uncomment in $AMBERHOME/AmberTools/src/sander/runmin.F90 the two blocks
that contain the pdump variable. Don't forget to recompile sander of
course. It works only for minimization (you can do 'imin = 1, maxcyc=1'
with your troublesome geometry for example). That will activate the
writing of the density matrix. However, the format is rather cryptic.
You can find it in $AMBERHOME/AmberTools/src/sebomd/se_wrtdmx.F. For the
moment, I have no tools to help you read it or convert it in another
format (like a symmetric matrix for example).
Gerald.
P.S.: SCF convergence problems most usually occur with either bad
initial geometry or incorrect input. If you tell us more about your
input and/or initial geometry, may be we can help you a little bit more.
On 08/18/2018 12:08 AM, Anaid Flores wrote:
> Dear Amber users,
>
> I have SCF convergence problems and I want to write the density matrix of
> my system. I have found in the sebomd.F file the flag pdmx:
>
> sebomd.F:! pdmx = 0 do not print density matrix
> sebomd.F:! = 1 print density matrix to sebomd.dmx file
>
> I have not found information about such flag in the Amber16's manual. I
> tried to write the flag into the input file but the program does not
> recognize it. Do you know if it is possible to write the density matrix
> information using another flag?
>
> Best regards.
>
--
____________________________________________________________________________
Prof. Gerald MONARD
Directeur du mésocentre EXPLOR
Université de Lorraine
Boulevard des Aiguillettes B.P. 70239
F-54506 Vandoeuvre-les-Nancy, FRANCE
e-mail : Gerald.Monard.univ-lorraine.fr
phone : +33 (0)372.745.279
mobile : +33 (0)678.006.443
web : http://www.monard.info
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Received on Sat Aug 18 2018 - 01:00:01 PDT
