Gromacs
2024.4
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Output from pairs kernels.
Public Member Functions | |
OutputQuantities (int energyGroup) | |
Public Attributes | |
gmx_grppairener_t | energy |
Energy of this interaction. | |
std::vector< real > | dvdLambda |
Derivative with respect to lambda. | |
rvec | fShift [gmx::detail::c_numIvecs] = { { 0 } } |
Shift vectors. | |
rvec4 | f [c_numAtoms] = { { 0 } } |
Forces. | |