Gromacs
2021.4
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#include <gromacs/nbnxm/opencl/nbnxm_ocl_types.h>
Nonbonded atom data - both inputs and outputs.
Public Attributes | |
int | natoms |
number of atoms | |
int | natoms_local |
number of local atoms | |
int | nalloc |
allocation size for the atom data (xq, f) | |
DeviceBuffer< float > | xq |
float4 buffer with atom coordinates + charges, size natoms | |
DeviceBuffer< float > | f |
float3 buffer with force output array, size natoms | |
DeviceBuffer< float > | e_lj |
LJ energy output, size 1. | |
DeviceBuffer< float > | e_el |
Electrostatics energy input, size 1. | |
DeviceBuffer< float > | fshift |
float3 buffer with shift forces | |
int | ntypes |
number of atom types | |
DeviceBuffer< int > | atom_types |
int buffer with atom type indices, size natoms | |
DeviceBuffer< float > | lj_comb |
float2 buffer with sqrt(c6),sqrt(c12), size natoms | |
DeviceBuffer< float > | shift_vec |
float3 buffer with shifts values | |
bool | bShiftVecUploaded |
true if the shift vector has been uploaded | |