Gromacs
2021
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#include <gromacs/nbnxm/cuda/nbnxm_cuda_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< float4 > | xq |
atom coordinates + charges, size natoms | |
DeviceBuffer< float3 > | f |
force output array, size natoms | |
DeviceBuffer< float > | e_lj |
LJ energy output, size 1. | |
DeviceBuffer< float > | e_el |
Electrostatics energy input, size 1. | |
DeviceBuffer< float3 > | fshift |
shift forces | |
int | ntypes |
number of atom types | |
DeviceBuffer< int > | atom_types |
atom type indices, size natoms | |
DeviceBuffer< float2 > | lj_comb |
sqrt(c6),sqrt(c12) size natoms | |
DeviceBuffer< float3 > | shift_vec |
shifts | |
bool | bShiftVecUploaded |
true if the shift vector has been uploaded | |