Chirality potential¶
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namespace mdk
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class Chirality : public mdk::Force
- #include <Chirality.hpp>
Chirality potential for the models with a native structure (in particular the positions of the residues). It’s supposed to be a more replacement for bond and dihedral potentials, if the native structure is provided.
Public Functions
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virtual void bind(Simulation &simulation) override
Bind the force field to the simulation.
- Parameters
simulation – Simulation to bind to.
Public Members
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double e_chi = 1.0 * eps
The amplitude of the potential.
Private Members
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Scalars d0_cube_inv
A list of cube inverses of $d_0$, where $d_0$ is the length of $v_i = r_{i+1} - r_i$ in the native structure.
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Scalars C_nat
A list of the values of C_i in the native structure.
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Bytes inRange
inRange[i] = 1 if a quadruple (i-2, i+1, i, i+1) is connected, i.e. in a single chain.
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virtual void bind(Simulation &simulation) override
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class Chirality : public mdk::Force