/usr/include/gromacs/math/calculate-ewald-splitting-coefficient.h is in libgromacs-dev 5.1.2-1ubuntu1.
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/*! \file
*
* \brief 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.
*
* \author Mark Abraham <mark.j.abraham@gmail.com>
* \inpublicapi
*/
#ifndef GMX_MATH_CALCULATE_EWALD_SPLITTING_COEFFICIENT_H
#define GMX_MATH_CALCULATE_EWALD_SPLITTING_COEFFICIENT_H
#include "gromacs/utility/real.h"
#ifdef __cplusplus
extern "C" {
#endif
/*! \brief 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.
*
* \param[in] rc Cutoff radius
* \param[in] rtol Required maximum value of the short-ranged
* potential at the cutoff (ie. ewald-rtol)
* \return The value of the splitting coefficient that
* produces the required dtol at rc.
*/
real
calc_ewaldcoeff_q(real rc, real rtol);
/*! \brief Computes the Ewald splitting coefficient for LJ
*
* Returns a value of beta that satisfies dtol > erfc(beta * rc) * (1
* + beta^2 * rc^2 + 0.5 * beta^4 * rc^4) (and is very close to
* equality), which is used in LJ-PME.
*
* \param[in] rc Cutoff radius
* \param[in] rtol Required maximum value of the short-ranged
* potential at the cutoff (ie. ewald-rtol-lj)
* \return The value of the splitting coefficient that
* produces the required dtol at rc.
*/
real
calc_ewaldcoeff_lj(real rc, real rtol);
#ifdef __cplusplus
}
#endif
#endif
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