[AMBER] SCF convergence problems and write density matrix

From: Anaid Flores <anaidgfh.gmail.com>
Date: Fri, 17 Aug 2018 17:08:39 -0500

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. 

-- 
Anaid G. Flores-Huerta
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Received on Fri Aug 17 2018 - 15:30:03 PDT
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