There seems to be an undocumented input feature in the record block of the molecular dynamics input:
record precision 1
Should do the trick.
Alternatively, adding:
set md:nprec 1
in the input before the task line should work too.
Bert
Quote:Guo Apr 12th 12:49 pmHello,
I am trying to extract coordinates from a trajectory (trj) file of a QM/MM molecular dynamics simulation. The problem is that the coordinates in the trj file are rounded off to 0.01 Å, which are not as precise as I need.
I searched the documentation, but did not find a keyword that controls the output precision of the coordinates in the trj file. I also tried to locate in the source code the lines that are responsible for the generating of the trj file, without success.
Do you have any recommendations?
Thanks in advance.
Guo |