Dear Amber developers,
I would like to bring the following matter to your attention. During
QM/MM simulations using Sander and the independent quantum program
(SQM), the qm_print_coords subroutine (developed by Ross Walker) prints
the initial coordinates of the QM region, including link atoms. However,
there is no option or keyword to print the intermediate or final
coordinates of the QM region and its link atoms during or at the end of
the simulation.
Therefore, I kindly request your assistance. As I am not proficient in
Fortran programming, I need guidance or patch to call the
qm_print_coords subroutine at each ntwr step for any QM method, and dump
them to file.
This functionality would be useful for other users, and is crucial for
my application, as I use the final coordinates of the QM region and link
atoms for post-processing with qtaim. It would be greatly appreciated if
you could provide a patch to dump these final coordinates to a file.
Thank you for any suggestions or recommendations you can provide.
Sincerely,
--
--------------------------------------
Dr. Hector A. Baldoni
Profesor Titular (FQByF-UNSL)
Investigador Adjunto (IMASL-CONICET)
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
--------------------------------------
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Received on Sun Jul 02 2023 - 09:30:02 PDT
