about reaxFF

Dear LAMMPS developpers,
in the pair_style reax/c manual description , it is mentionned that:
The format of these files is identical to that used originally by van Duin. We have tested the accuracy of pair_style reax/c potential against the original ReaxFF code for the systems mentioned above. You can use other ffield files for specific chemical systems that may be available elsewhere (but note that their accuracy may not have been tested).
Does it mean that only 39 parameters reaxFF file are correctly read ? In recent works, there exists 40 parameter file. There are no error but does it mean only the 39 first parmeters are read out ?
I am using 3march2020 version with Windows (no access to source file).
Thanks a lot in advance.
And thanks for all your help you are providing to all.
Best
Pascal

Dear LAMMPS developpers,
in the pair_style reax/c manual description , it is mentionned that:
The format of these files is identical to that used originally by van Duin. We have tested the accuracy of pair_style reax/c potential against the original ReaxFF code for the systems mentioned above. You can use other ffield files for specific chemical systems that may be available elsewhere (but note that their accuracy may not have been tested).
Does it mean that only 39 parameters reaxFF file are correctly read ? In recent works, there exists 40 parameter file. There are no error but does it mean only the 39 first parmeters are read out ?

for details of the implementation you need to contact the principal author of the USER-REAXC package. to the best of my knowledge he is a michigan state university, so you may need to google his current e-mail address.

I am using 3march2020 version with Windows (no access to source file).

this is an invalid excuse. using the windows version doesn’t stop you from downloading and looking at the source code.

also, you can browse the source code (current and past) online since LAMMPS development is hosted on GitHub.

axel.

Thanks a lot AxelYes right : invalid excuse
Best
Pascal

Pascal Brault
DR CNRS
GREMI UMR7344
CNRS-Université d’Orléans

Dear LAMMPS developpers,
in the pair_style reax/c manual description , it is mentionned that:
The format of these files is identical to that used originally by van Duin. We have tested the accuracy of pair_style reax/c potential against the original ReaxFF code for the systems mentioned above. You can use other ffield files for specific chemical systems that may be available elsewhere (but note that their accuracy may not have been tested).
Does it mean that only 39 parameters reaxFF file are correctly read ? In recent works, there exists 40 parameter file. There are no error but does it mean only the 39 first parmeters are read out ?

for details of the implementation you need to contact the principal author of the USER-REAXC package. to the best of my knowledge he is a michigan state university, so you may need to google his current e-mail address.

I am using 3march2020 version with Windows (no access to source file).

this is an invalid excuse. using the windows version doesn’t stop you from downloading and looking at the source code.

also, you can browse the source code (current and past) online since LAMMPS development is hosted on GitHub.

axel.