. 2012 Mar 26;8(5):1542–1555. doi: 10.1021/ct200909j

Table 1. Approximate Maximum Atom Counts That Can Be Treated with the GPU Implementation of GB Implicit Solvent Simulations in AMBER 11 Using the SPDP Precision Model^a.

GPU card	GPU memory	simulation type	max atoms
GTX-295	895 MB	constant E	20 500
GTX-295	895 MB	constant T	19 200
Tesla C1060	4.0 GB	constant E	46 350
Tesla C1060	4.0 GB	constant T	45 200
Tesla C2050	3.0 GB	constant E	39 250
Tesla C2050	3.0 GB	constant T	38 100
Tesla C2070	6.0 GB	constant E	54 000
Tesla C2070	6.0 GB	constant T	53 050

Test systems are droplets of TIP3P water molecules. All simulations use SHAKE (AMBER input ntf=2, ntc=2); a time step of 2 fs; the Hawkins, Cramer, Truhlar GB model³⁷ (AMBER input igb=1); the default cutoff value of 25 Å for GB radii (AMBER input rgbmax=25); and temperature control with the Langevin thermostat (AMBER input ntt=3), if applicable. Error-correction code (ECC) was switched off on the Tesla cards.

Table 1. Approximate Maximum Atom Counts That Can Be Treated with the GPU Implementation of GB Implicit Solvent Simulations in AMBER 11 Using the SPDP Precision Modela.

Table 1. Approximate Maximum Atom Counts That Can Be Treated with the GPU Implementation of GB Implicit Solvent Simulations in AMBER 11 Using the SPDP Precision Model^a.