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Gromacs
2018.8
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Gromacs
2018.8
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#include <gromacs/mdlib/nbnxn_cuda/nbnxn_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) | |
| float4 * | xq |
| atom coordinates + charges, size natoms | |
| float3 * | f |
| force output array, size natoms | |
| float * | e_lj |
| LJ energy output, size 1. | |
| float * | e_el |
| Electrostatics energy input, size 1. | |
| float3 * | fshift |
| shift forces | |
| int | ntypes |
| number of atom types | |
| int * | atom_types |
| atom type indices, size natoms | |
| float2 * | lj_comb |
| sqrt(c6),sqrt(c12) size natoms | |
| float3 * | shift_vec |
| shifts | |
| bool | bShiftVecUploaded |
| true if the shift vector has been uploaded | |
1.8.5