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. Author manuscript; available in PMC: 2014 Aug 13.
Published in final edited form as: J Chem Theory Comput. 2013 Aug 13;9(8):3267–3281. doi: 10.1021/ct400331r

Table 2.

Run time breakdown for a step of simulation. Time in milliseconds.

System Atoms Comp. Blocks Diag. Blocks Calc. E Calc. HE Calc. S Diag. S Calc. U Propagate
Villin NLE 582 103.4 189.5 4.0 67.8 3.9 12.9 3.4 37.1
BBL 707 135.1 325.5 6.1 121.2 6.7 22.0 7.5 62.5
NTL9 881 122.8 224.4 11.6 200.4 10.5 51.6 13.3 85.9
Lambda Repressor 1251 125.0 226.7 40.6 458.3 25.7 258.6 27.3 119.7