Constants

Avogadro's Number: N_A = 6.0221415e23 (1/mol)

Elementary Charge: e = 1.60217646e-19 C

1 kcal = 4184.00 J

1 kcal/mol = 6.94769e-21 J

1 mdyn = 1e-8 N

1 mdyn*Å = 1e-18 J = 143.933 kcal/mol

1 kcal/mol = 6.94768e-3 mdyn*Å

Number of units in simulation cell: n=rho*V*Na/M

Buckinghami potentsiaali valem: [math]U(r)=A \cdot \exp\left(-{r\over\rho}\right)-{C\over r^6}[/math]

Lennard-Jonesi potentsiaali valem: [math]U(r)=D_{LJ}\left{\left(R_{LJ}\over r\right)^{12}\-2\left(R_{LJ}\over r\right)^6\right}[/math]

UFF artiklist tulenevad valemid Buckinghami sobitamiseks Lennard-Jonesi potentsiaaliga: [math]A=D_{LJ}e^12[/math], [math]\rho={R_{LJ}\over12}[/math], [math]C=D_{LJ}R_{LJ}[/math]