ParM
parm
A molecular dynamics library
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Repulsion potential, with ε = √(ε₁ ε₂) and σ = (σ₁ + σ₂)/2 Potential is V(r) = ε/n (1 - r/σ)^n, with n = 5/2 usually cutoff at r = σ More...
#include <interaction.hpp>
Public Member Functions | |
RepulsionPair (EpsSigExpAtom a1, EpsSigExpAtom a2) | |
RepulsionPair (IEpsISigExpAtom a1, IEpsISigExpAtom a2) | |
flt | energy (Box &box) |
Vec | forces (Box &box) |
EnergyForce | get_energy_forces (Box &box) |
void | fill (Box &box, ForcePairX &fpair) |
Public Attributes | |
flt | eps |
flt | sig |
flt | exponent |
AtomID | atom1 |
AtomID | atom2 |
Repulsion potential, with ε = √(ε₁ ε₂) and σ = (σ₁ + σ₂)/2 Potential is V(r) = ε/n (1 - r/σ)^n, with n = 5/2 usually cutoff at r = σ
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AtomID RepulsionPair::atom1 |
AtomID RepulsionPair::atom2 |
flt RepulsionPair::eps |
flt RepulsionPair::exponent |
flt RepulsionPair::sig |