dpgen init_reaction parameters#
Note
One can load, modify, and export the input file by using our effective web-based tool DP-GUI online or hosted using the command line interface dpgen gui
. All parameters below can be set in DP-GUI. By clicking “SAVE JSON”, one can download the input file.
- init_reaction_jdata:#
- type:
dict
argument path:init_reaction_jdata
Generate initial data for reactive systems for small gas-phase molecules, from a ReaxFF NVT MD trajectory.
- type_map:#
- type:
list[str]
argument path:init_reaction_jdata/type_map
Type map, which should match types in the initial data. e.g. [“C”, “H”, “O”]
- reaxff:#
- type:
dict
argument path:init_reaction_jdata/reaxff
Parameters for ReaxFF NVT MD.
- data:#
- type:
str
argument path:init_reaction_jdata/reaxff/data
Path to initial LAMMPS data file. The atom_style should be charge.
- ff:#
- type:
str
argument path:init_reaction_jdata/reaxff/ff
Path to ReaxFF force field file. Available in the lammps/potentials directory.
- control:#
- type:
str
argument path:init_reaction_jdata/reaxff/control
Path to ReaxFF control file.
- temp:#
- type:
int
|float
argument path:init_reaction_jdata/reaxff/temp
Target Temperature for the NVT MD simulation. Unit: K.
- dt:#
- type:
int
|float
argument path:init_reaction_jdata/reaxff/dt
Real time for every time step. Unit: fs.
- tau_t:#
- type:
int
|float
argument path:init_reaction_jdata/reaxff/tau_t
Time to determine how rapidly the temperature. Unit: fs.
- dump_freq:#
- type:
int
argument path:init_reaction_jdata/reaxff/dump_freq
Frequency of time steps to collect trajectory.
- nstep:#
- type:
int
argument path:init_reaction_jdata/reaxff/nstep
Total steps to run the ReaxFF MD simulation.
- cutoff:#
- type:
float
argument path:init_reaction_jdata/cutoff
Cutoff radius to take clusters from the trajectory. Note that only a complete molecule or free radical will be taken.
- dataset_size:#
- type:
int
argument path:init_reaction_jdata/dataset_size
Collected dataset size for each bond type.
- qmkeywords:#
- type:
str
argument path:init_reaction_jdata/qmkeywords
Gaussian keywords for first-principle calculations. e.g. force mn15/6-31g** Geom=PrintInputOrient. Note that “force” job is necessary to collect data. Geom=PrintInputOrient should be used when there are more than 50 atoms in a cluster.