Dear Anaid,
What QM method/program are you using for SCF calculations?
> On Aug 18, 2018, at 2:55 AM, Gerald Monard <Gerald.Monard.univ-lorraine.fr> wrote:
>
> 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 - 10:00:02 PDT
