create a box of BMIM-Tf2N Ionic liquid

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1

Dear Lammps users,

We are trying to create a box of BMIM-Tf2N Ionic liquid. We are doing an NPT simulation after an energy minimization run. Unfortunately, we are getting negative pressures, along with dangerous builds.

What kind of ‘fix’ parameter values, and box size should we look for to generate a stable build?

2

Dear Lammps users,

We are trying to create a box of BMIM-Tf2N Ionic liquid. We are doing an
NPT simulation after an energy minimization run. Unfortunately, we are
getting negative pressures, along with dangerous builds.

What kind of ‘fix’ parameter values, and box size should we look for to
generate a stable build?

nobody can say this in this generality. these parameters depend
strongly on the characteristics of your system and your force field.
also, there are many other possible reasons for instabilities. and
other parameters, that can cause problems.

axel.