We transferred multiple components of the MC process from the CPU to the GPU. Most importantly, the values of Δ𝐸 𝑖 𝑐𝑜𝑎𝑟𝑠𝑒 for all trial moves in the MC step are evaluated in parallel on the GPU.The full AMBER energies are evaluated on the GPU with the PME treatment of long-ranged electrostatics for each trial configuration i with Δ𝐸 𝑖 𝑐𝑜𝑎𝑟𝑠𝑒 > Δ𝐸 𝑐𝑢𝑡 . As described in Section 3.2, this approach takes advantage of the multi-try MC method. In addition, two setup steps that are time consuming on the CPU are now executed on the GPU. Thus, for both the bit grid based steric grid as well as the subsequent grid-based neighbor list E coarse calculations, hundreds of trial moves can be done in parallel by utilizing the GPU. As previously detailed, the coarse calculation grid covers the entire simulation box and has a coarse spacing set to half the distance cutoff used for nonbonded interactions. Each coarse grid point is assigned a list of the atoms in its corresponding voxel, and 𝐸 𝑐𝑜𝑎𝑟𝑠𝑒 is computed by considering the interactions of a water molecule with the atoms in the same and the neighboring two coarse voxels in each direction.