Tag: ImdSession

Gromacs: gmx::DomDecHelper Class Reference

Infrastructure element responsible for domain decomposition. This encapsulates the function call to domain decomposition, which is important for performance but outside of the current scope of the modular simulator project. This relies on legacy data structures for the state and the topology. This element does not implement the ISimulatorElement interface,…

Continue Reading Gromacs: gmx::DomDecHelper Class Reference

Gromacs: Class Members – Variables

Gromacs: Class Members – Variables   – n – N : t_UmbrellaWindow , t_bb n : t_coordselection , t_methoddata_kwreal , t_methoddata_permute , t_partition , gmx_fft_fftpack , t_spheresurfacebin , t_methoddata_kwint n_alloc : t_spheresurfacebin n_at_lam : df_history_t n_dev : gmx_gpu_info_t n_dev_compatible : gmx_gpu_info_t nalloc : cu_atomdata , cl_atomdata , gmx_ana_selvalue_t , swap_compartment…

Continue Reading Gromacs: Class Members – Variables