In implicit-solvent MD, small system sizes leave the GPU idle & running multiple jobs on the same GPU result in much slower speeds.
So how about "𝐜𝐚𝐫-𝐩𝐨𝐨𝐥𝐢𝐧𝐠" our 𝐌𝐃 𝐬𝐢𝐦𝐮𝐥𝐚𝐭𝐢𝐨𝐧𝐬?
chemrxiv.org/doi/abs/10.2...
#MolecularDynamics #CoarseGrain #SimulationPooling #GraphicsProcessingUnits #GPU #NVIDIA
So how about "𝐜𝐚𝐫-𝐩𝐨𝐨𝐥𝐢𝐧𝐠" our 𝐌𝐃 𝐬𝐢𝐦𝐮𝐥𝐚𝐭𝐢𝐨𝐧𝐬?
chemrxiv.org/doi/abs/10.2...
#MolecularDynamics #CoarseGrain #SimulationPooling #GraphicsProcessingUnits #GPU #NVIDIA
Use of Non-Interacting Replicas for Increasing Sampling Efficiency in Implicit Solvent Coarse-Grained Molecular Dynamics Simulations | ChemRxiv
One solution to the insufficient sampling obtained in biomolecular simulations is coarse-graining, combining multiple atoms into single beads which interact through “effective” interactions, and implicit solvation, in which the solvent is not treated ...
chemrxiv.org
August 14, 2026 at 9:44 AM
In implicit-solvent MD, small system sizes leave the GPU idle & running multiple jobs on the same GPU result in much slower speeds.
So how about "𝐜𝐚𝐫-𝐩𝐨𝐨𝐥𝐢𝐧𝐠" our 𝐌𝐃 𝐬𝐢𝐦𝐮𝐥𝐚𝐭𝐢𝐨𝐧𝐬?
chemrxiv.org/doi/abs/10.2...
#MolecularDynamics #CoarseGrain #SimulationPooling #GraphicsProcessingUnits #GPU #NVIDIA
So how about "𝐜𝐚𝐫-𝐩𝐨𝐨𝐥𝐢𝐧𝐠" our 𝐌𝐃 𝐬𝐢𝐦𝐮𝐥𝐚𝐭𝐢𝐨𝐧𝐬?
chemrxiv.org/doi/abs/10.2...
#MolecularDynamics #CoarseGrain #SimulationPooling #GraphicsProcessingUnits #GPU #NVIDIA