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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