|From:||"James Kress" <jimkress_58@...5633...>|
|Date:||Wed, 13 Sep 2017 09:26:23 -0400|
You probably should ask Adri van Duin how to do this. You can reach him at acv13@...122....
Also, you will need to know which code to use. It’s not clear from the paper whether or not the simulation was done using the ACKS2 charge equilibration method.
If it was, the force field in which you were interested is not presently useable in LAMMPS.
From: Praveen Kumar [mailto:pravink068@...24...]
I want to run a Reaxff simulation of water model from the following article:
I have all the force field parameters. How to incorporate these parameters to run a simulation (how to make a file so that LAMMPS can read these parameters).
Please help me to sort out this problem.