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Re: [lammps-users] TIP5P support/development?
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Re: [lammps-users] TIP5P support/development?


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sat, 28 Apr 2018 22:01:47 -0400

On Sat, Apr 28, 2018 at 7:42 PM, Ahmed E. Ismail <aeismail@...24...> wrote:
> Dear all:
>
> I know it was asked in an earlier post about TIP5P, but I was curious if
> anyone was currently working on trying to implement a five-point model in
> LAMMPS right now. One of my students is interested in working with TIP5P, so
> it would be good to know if anybody is currently developing such a model, or
> if there is sufficient interest to be worth doing it ourselves.

you can easily set up TIP5P using fix rigid/small. either disable the
test for per type mass == 0 or use something small like 1.0e-10.
only downside is the rather short time step required to have stable
time integration with rigid bodies.

axel.

>
> Thanks,
>
> —AEI
> --
> ========================
> Ahmed E. Ismail
> aei@...495...
> aei@...496...
>
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-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.