2.7. ReaxFF: Convert old training sets to ParAMS format¶
Previous AMS versions supported ReaxFF parametrizations using different file formats than ParAMS. This tutorial shows how to convert from the old formats to the new ones:
|Old File||+||(Optional File)||=||New File|
Example files are located in
geo format distinguishes between:
- single-point (
RUTYPE SINGLE POINT),
- geometry optimization (
RUTYPE MAXIT 100, where
100is the maximum number of iterations), and
- “normal runs” (
RUTYPE NORMAL RUN). The meaning of
NORMAL RUNis defined in the
The conversion automatically reads and writes:
- The system charge (only one
MOLCHARGEline is allowed),
- The atomic positions, and
- Bond and angle constraints (the force constants are approximately converted to the AMS format).
ffield file contains the force field parameters and their values.
params file (unrelated to ParAMS) contains the parameters to optimize and their allowed range of values.
convert.py provides the stand-alone methods detailed above, but it can also be used as a script to bulk convert a directory of old files to the new format. The new files will be placed in a new directory called
converted_to_params within the original directory.
"$AMSBIN/amspython" convert.py path/to/old/reaxff/files