INSTALL

Edit Makefile

make

PERFORMANCE

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

REFERENCE

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

https://pubs.acs.org/doi/abs/10.1021/ct300355r