Dear professor Walker,
In addition and to clarify my previous mail, I placed a call in the
following place of qm2_dftb_scf.F90:
============================================
end if ! (qmmm_mpi%commqmmm_master)
===> call qm_print_coords(0,.true.)
return
=============================================
But this modification update the coordinates every SCC cycle which is not
so convenient. I would update eve NSTEP cycles.
Greeting,
Hector.
--------------------------------------
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 - 07:00:03 PDT
