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


From: Steve Plimpton <sjplimp@...24...>
Date: Fri, 30 Jun 2017 09:31:34 -0600

You can use pair_style hybrid (overlay) to sum multiple
potentials.  You probably want to exchange emails
with the authors of the USER-DRUDE package
for more detailed Qs.  See src/USER-DRUDE/README.

Steve

On Thu, Jun 29, 2017 at 8:44 PM, jo jo <jojo412202@...24...> wrote:
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!


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