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Gromacs
2026.0
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#include <gromacs/nbnxm/gpu_types_common.h>
Nonbonded atom data - both inputs and outputs.
Public Attributes | |
| int | numAtoms |
| number of atoms | |
| int | numAtomsLocal |
| number of local atoms | |
| int | numAtomsAlloc |
| allocation size for the atom data (xq, f) | |
| DeviceBuffer< Float4 > | xq |
| atom coordinates + charges, size numAtoms | |
| DeviceBuffer< Float4 > | q4 |
| atom charge(A&B), size numAtoms, only in FEP, use Float4 for coalesencing | |
| DeviceBuffer< Float3 > | f |
| force output array, size numAtoms | |
| DeviceBuffer< float > | eLJ |
| LJ energy output, size 1. | |
| DeviceBuffer< float > | eElec |
| Electrostatics energy input, size 1. | |
| DeviceBuffer< float > | dvdlLJ |
| DVDL LJ output, size 1. | |
| DeviceBuffer< float > | dvdlElec |
| DVDL Electrostatics input, size 1. | |
| DeviceBuffer< float > | eLJForeign |
| Foreign LJ energy output, size nLambda+1. | |
| DeviceBuffer< float > | eElecForeign |
| Foreign Elec energy output, size nLambda1. | |
| DeviceBuffer< float > | dvdlLJForeign |
| Foreign DVDL LJ output, size nLambda+1. | |
| DeviceBuffer< float > | dvdlElecForeign |
| Foreign DVDL Elec output, size nLambda+1. | |
| DeviceBuffer< Float3 > | fShift |
| shift forces | |
| int | numTypes |
| number of atom types | |
| DeviceBuffer< int > | atomTypes |
| atom type indices, size numAtoms | |
| DeviceBuffer< Float2 > | ljComb |
| sqrt(c6),sqrt(c12) size numAtoms | |
| DeviceBuffer< Int4 > | atomTypes4 |
| atom typeA&B indices, size numAtoms, only in FEP, use Int4 for coalesencing | |
| DeviceBuffer< Float4 > | ljComb4 |
| sqrt(c6),sqrt(c12) for stateA&B, size numAtoms, only in FEP, use Float4 for coalesencing | |
| DeviceBuffer< Float3 > | shiftVec |
| shifts | |
| bool | shiftVecUploaded |
| true if the shift vector has been uploaded | |
1.8.5