Gromacs
2018.8
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#include <gromacs/ewald/pme-gpu-types.h>
A GPU data structure for storing the constant PME data. This only has to be initialized once.
Public Attributes | |
float | elFactor |
Electrostatics coefficient = ONE_4PI_EPS0 / pme->epsilon_r. | |
float * | d_virialAndEnergy |
Virial and energy GPU array. Size is PME_GPU_ENERGY_AND_VIRIAL_COUNT (7) floats. The element order is virxx, viryy, virzz, virxy, virxz, viryz, energy. | |