| struct Bmd {
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| double timestep; | // Integration time step for MD
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| double Kfriction; | // Friction coefficient
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| double Kbond; | // Bond energy constant
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| double Kangle; | // Angle energy constant
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| double Kelec; | // Electrostatic energy constant
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| double Kvdw; | // Van der Waals energy constant
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| double Ksep; | // Separation distance energy constant
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| double Kpoint; | // Point force energy constant
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| double Kmap; | // Density map energy constant
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| double VdWcoeff1; | // First Van der Waals coefficient (default 1/12)
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| double VdWcoeff2; | // Second Van der Waals coefficient (default 1/6)
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| double sepdist; | // Separation distance grid sampling
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| double cutoff; | // Distance cutoff for non-bonded calculations
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| double pointdecay; | // Decay constant for the point force
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| int bondsteps; | // Number of sampling intervals along a bond
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| int wrap; | // Flag to turn periodic boundaries on
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| double Ebond; | // Bond energy
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| double Eangle; | // Angle energy
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| double Eelec; | // Electrostatic energy
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| double Evdw; | // Van der Waals energy
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| double Esep; | // Separation distance energy (overlap penalty)
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| double Epoint; | // Point force energy
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| double Emap; | // Density map associated energy
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| double Ekin; | // Kinetic energy
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| double Epot; | // Potential energy
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| Vector3 point; | // Center of point force
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| Batomtype* atom; | // Linked list of atom types
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| Bbondtype* bond; | // Linked list of bond types
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| Bangletype* angle; | // Linked list of angle types
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| } ;
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