Edit Makefile
make
Input: test4.inp
Solute: ProteinG (846 atoms)
Solvent: Water (Tip3p model)
Cell: 128^3 Angstrom^3 (256^3 grids)
GPU Time [s] ----------------- K20C 43.8 P100 14.5 Titan V 12.5 V100 9.9
Maruyama, Yutaka; Hirata, Fumio
J. Chem. Theory Comput. 2012, 8, 3015-3021
Modified Anderson Method for Accelerating 3D-RISM Calculations Using Graphics Processing Unit
doi: 10.1021/ct300355r