HOW to add reaxff forcefield to cellulose built with cellulose builder

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arnaud KT

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Jul 16, 2024, 7:09:36 AM7/16/24
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Hello,
i am trying to add a reaxff force field to cellulose struture i built using cellulose structure. I use LAMMPS August-2023 version. I tried adding this forcefield by performing a  simulation in lammps where i added reaxff pair_style and force field file; ffield.reax and ran the simulation in an npt ensemble for equilibration. Visualising this simulation on VMD shows a complete mix up of atoms and species.log file indicate numerous species formed.
 Please, how can i add reaxff force field into the cellulose structure i built ?

Below are the input script, cellulose data file and the force field file .
crystal.data
ffield.reax.cho
input.lammps
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