Dear professor Walker,
When running qm/mm the subroutine qm_write_pdb in the sqm program is
called to the bigining of the calculation to print a qmmm_region.pdb file
including link atoms. However, such coordinate file is not updated anymore
over the run.
Would you suggest me how to patch or where to place a call the
qm_write_pdb subroutine to print the updated QM region pdb coordinates
every nstep.
Greeting,
Hector.
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Dr. Hector A. Baldoni
Area de Quimica General e Inorganica
Universidad Nacional de San Luis
Chacabuco 917 (D5700BWS)
San Luis - Argentina
hbaldoni at unsl dot edu dot ar
Tel.:+54-(0)266-4520300 ext. 6157
--------------------------------------
AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK.
-- ELTON JOHN, "ROCKET MAN"
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Received on Wed Jun 17 2015 - 07:00:02 PDT
