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Questions tagged [lammps]

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Tabulting potencial LAMMPS [closed]

I have a potential for a molecule which depends on (r, theta, phi), also at different part cell has different variable, is it possible to tabulate such potential in LAMMPS? Thanks for your help.
1
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1answer
34 views

Custom exponents for Lennard Jones in LAMMPS

I am trying to run an MD simulation using this generalized version of Lennard Jones. $$ U(r) = \left(\frac{r_0}{r}\right)^A -\frac{A}{B}\left( \frac{r_0}{r} \right)^B $$ However, I do not know how ...
0
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1answer
308 views

Implementation of basic example in LAMMPS [closed]

I wanted to implement a basic example from the book "The Art of molecular dynamics simulation" in LAMMPS. It describes the 2d-movement of molecules in a Lennard-Jones-potential, defined as $$u(r_{ij})...
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0answers
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temperature set point maintenance with Langevin thermostat + shake algorithm

During the past ~4.5 years of my PhD, I have written an MD code, based largely on LAMMPS and NAMD, however reparallelized to suit my computational scenario better. One important thing to mention ...