Dear all

I’m studying a graphene-water system. I can simulate the system for periodic conditions in xyz (boundary p p p using kspace_style pppm 0.0001) . But I’m having an issue simulating the same system with the f p f boundary conditions using the style kspace_style msm.

# INITIAL DEFINITIONS

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dimension 3

units real

atom_style full

lattice sc 1.0

boundary f p f

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variable T equal 10 # temperatura (K)

# FORCE FIELD

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pair_style lj/charmm/coul/msm 13.5 15

bond_style hybrid morse harmonic

angle_style hybrid cosine/squared harmonic

dihedral_style harmonic

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kspace_style msm 1.0e-5

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