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[lammps-users] Thole damping function
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[lammps-users] Thole damping function


From: jo jo <jojo412202@...24...>
Date: Thu, 29 Jun 2017 22:44:56 -0400

Hello,

I would like to simulate a mixture of water (polarizable using drude particle, point charge with Thole damping function) and co2 (nonpolarizable, point charge). Is there a way for lammps to handle both a (point charge potential) and a (point charge + Thole potential) in an input file? Can I turn off the thole damping function for the point charge co2 model by perhaps changing the damping parameter?

Thank you!