Gromacs
2025-dev-20241003-bd59e46
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#include "gromacs/math/vec.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/real.h"
Declares utility functions related to Ewald.
Classes | |
class | EwaldBoxZScaler |
Class to handle box scaling for Ewald and PME. More... | |
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) |