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[lammps-users] Airebo potential units
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[lammps-users] Airebo potential units


From: "zhaoxiao@...4953..." <zhaoxiao@...4953...>
Date: Fri, 21 Jul 2017 15:50:42 +0800

Helllo everyone,
        When I'm using the airebo potential for carbon nanotubes, the potential file writes that,
    0.002843732471143 epsilon_CC
    0.002064935027177 epsilon_CH
    0.001499422575693 epsilon_HH
    3.4      sigma_CC 
    3.025      sigma_CH 
    2.65      sigma_HH 

        In the input file, I used real units. However, I read the original paper of airebo and they used eV unit for epsilon. 
        So, my question is, if I want to use airebo potential in real  units, do I need to change the three epsilon number for kCal/mol or I just need to do nothing and lammps will change it automatically for me? 
        For example. the first number 0.0028eV equals to 0.0644kCal/mol.
Thanks guys.

赵骁
西安交通大学
动力工程多相流国家重点实验室
zhaoxiao@...4953...