Gromacs
2016.6
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#include "gromacs/utility/real.h"
Declares functions for computing Ewald splitting coefficients.
These belong in the maths module because they do simple maths and are used many parts of Gromacs.
Functions | |
real | calc_ewaldcoeff_q (real rc, real rtol) |
Computes the Ewald splitting coefficient for Coulomb. More... | |
real | calc_ewaldcoeff_lj (real rc, real rtol) |
Computes the Ewald splitting coefficient for LJ. More... | |
Computes the Ewald splitting coefficient for LJ.
Returns a value of beta that satisfies dtol > erfc(beta * rc) * (1
[in] | rc | Cutoff radius |
[in] | rtol | Required maximum value of the short-ranged potential at the cutoff (ie. ewald-rtol-lj) |
Computes the Ewald splitting coefficient for Coulomb.
Returns a value of beta that satisfies rtol > erfc(beta * rc) (and is very close to equality). That value is used the same way in all Coulomb-based Ewald methods.
[in] | rc | Cutoff radius |
[in] | rtol | Required maximum value of the short-ranged potential at the cutoff (ie. ewald-rtol) |