Constants
From Intelligent Materials and Systems Lab
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_0\left[ \left({ R_0\over r} \right)^{12}-2\left({ R_0\over r }\right)^6 \right][/math]
UFF artiklist tulenevad valemid Buckinghami sobitamiseks Lennard-Jonesi potentsiaaliga:
[math]A=D_0e^{12}[/math],
[math]\rho={R_0\over12}[/math],
[math]C=D_0\cdot R_0[/math].