Table 1.
number of waters | all compact | PME with 2 diffuse hermites | FFP with 2 diffuse hermites |
---|---|---|---|
216 | 100.04 | 127.12a,b | 266.84a |
512 | 220.86 | 239.70a,b | 373.48a |
1024 | 457.99 | 495.29a,b | 682.31a |
2048 | 1172.43 | 1177.05a,b | 1368.90a |
4096 | 3319.59 | 3197.51c | 4180.62d |
FFT grid = 843.
B-spline order =10.
FFT grid = 923, B-spline order = 12.
FFT grid = 100.