. Author manuscript; available in PMC: 2017 Jan 3.

Published in final edited form as: J Chem Theory Comput. 2014 Mar 3;10(4):1361–1365. doi: 10.1021/ct500050p

Table 1.

Timings for Different Water Boxes with GEM* Model 1 (All Times in Seconds)

number of waters	all compact	PME with 2 diffuse hermites	FFP with 2 diffuse hermites
216	100.04	127.12^a,b	266.84^a
512	220.86	239.70^a,b	373.48^a
1024	457.99	495.29^a,b	682.31^a
2048	1172.43	1177.05^a,b	1368.90^a
4096	3319.59	3197.51^c	4180.62^d

FFT grid = 84³.

B-spline order =10.

FFT grid = 92³, B-spline order = 12.

FFT grid = 100.