Gromacs
2025.0
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This file contains function declarations necessary for computing energies and forces for the PME long-ranged part (Coulomb and LJ).
Classes | |
class | gmx::ArrayRef< typename > |
STL-like interface to a C array of T (or part of a std container of T). More... | |
Functions | |
void | ewald_LRcorrection (int numAtomsLocal, const t_commrec *commrec, int numThreads, int thread, real epsilonR, gmx::ArrayRef< const double > qsum, EwaldGeometry ewaldGeometry, real epsilonSurface, bool havePbcXY2Walls, real wallEwaldZfac, gmx::ArrayRef< const real > chargeA, gmx::ArrayRef< const real > chargeB, bool bHaveChargePerturbed, gmx::ArrayRef< const gmx::RVec > coords, const matrix box, gmx::ArrayRef< const gmx::RVec > mu_tot, gmx::ArrayRef< gmx::RVec > forces, real *Vcorr_q, real lambda_q, real *dvdlambda_q) |
Calculate long-range Ewald correction terms. More... | |
void ewald_LRcorrection | ( | int | numAtomsLocal, |
const t_commrec * | commrec, | ||
int | numThreads, | ||
int | thread, | ||
real | epsilonR, | ||
gmx::ArrayRef< const double > | qsum, | ||
EwaldGeometry | ewaldGeometry, | ||
real | epsilonSurface, | ||
bool | havePbcXY2Walls, | ||
real | wallEwaldZfac, | ||
gmx::ArrayRef< const real > | chargeA, | ||
gmx::ArrayRef< const real > | chargeB, | ||
bool | bHaveChargePerturbed, | ||
gmx::ArrayRef< const gmx::RVec > | coords, | ||
const matrix | box, | ||
gmx::ArrayRef< const gmx::RVec > | mu_tot, | ||
gmx::ArrayRef< gmx::RVec > | forces, | ||
real * | Vcorr_q, | ||
real | lambda_q, | ||
real * | dvdlambda_q | ||
) |
Calculate long-range Ewald correction terms.
Calculate correction for electrostatic surface dipole terms.