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[lammps-users] changing potential and number of atom type involved simulation
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[lammps-users] changing potential and number of atom type involved simulation


From: Keshab Bashyal <kbashyal@...3211...>
Date: Sun, 3 Dec 2017 23:29:12 -0600

Dear lammps experts, 
I created a Cu-bicrystal sample with a Sigma5 boundary and wrote a restart file.  While creating the bicrystal, the potential I used was "Cu_mishin1.eam.alloy" and also the number of atom type was specified as 1. 

Now, I am trying to segregate 1% of Zr-atoms in the boundary. I want to use new potential "CuZr_mm.eam.fs"  and also change the number of atom type to 2. 

Could you please suggest me how can I change the potential and number of atom type so that I can start my simulation using the restart file. 

Thank you.