Dear all,
I have found a ffield.reax file from the supporting information of one literature. I have carefully checked and compared the format of this ffield.reax file with the other ffield.reax.label files in src/Potential. And the only difference is the number of general parameters is 40. However, I have checked all the ffield.reax.label files in the src/Potential file, and all the general parameters are 39. I am not sure that the present reaxff force field in Lammps supports this additional parameter and how the Lammps will deal with it. I apologize if this problem is trivial. Thanks for your time and kind help!
My questions are as follows:
-
Can I use this ffield.reax file like other ffield.reax.label files from the src/Potential file. I have checked the file format; the only difference is the number of general parameters.
-
And how the Lammps would deal with this 40th general parameter? Should I delete this line or leave it alone (If the Lammps will not read in this parameter)?
The 40th general parameter is “2.000 !triple bond on/off (0 for CO, 1 for CO and N2 , 2 for all)”.
It seems like this parameter is a trigger influencing the formation of some molecules. -
If I use this new ffield.reax file. Can I use the fix qeq/reaxff with params = reaxff? This ffield.reax file is developed by Dr. Adri van Duin’s group, I think the charge equilibration method used is probably the same as the ffield.reax.cho in src/Potential file. The chiEEM, etaEEM and gamma in this ffield.reax file has changed slightly compared to the ffield.reax.cho in the src/Potential file.
-
In the src/Example/qeq and reax folder, I have found all the input scripts using reaxff as the force field has also used the params = filename (such as param.qeq.reax) in fix qeq/… command. Is this just to provide a template for params file?
I really appreciate your time and help!
Best regards,
Shusen Guo