Table 5.

Results of the MFPT calculations on alanine dipeptide in vacuum with cells placed as on Fig. 9a/b) at temperature 350 K. DiM was performed with 24 cells, MMVT in two different settings: 24 and 63 cells. Standard deviations are in the brackets. Estimation of the exact MFPT was performed by launching five groups of 200 trajectories from C_7eq state and running them until C_ax state is reached. Standard deviation and average of the MFPT calculated from each group are reported in the table. Total cost for DiM is given as a sum of the simulation time of all trajectories and the simulation time used for preparation of the initial ensemble on each Milestone.

method	MEFP [µs]	total cost [µa]
straightforward MD at T = 350 K	2.05 (0.3)	410
DiM, 5K trajectories/Milestone	2.78 (0.65)	2.3 + 1.4 = 3.7
DiM, 10K trajectories/Milestone	1.74 (0.40)	4.7 + 2.8 = 7.5
DiM, 20K trajectories/Milestone	1.75 (0.33)	9.4 + 5.6 = 15.0
DiM, 60K trajectories/Milestone	1.77 (0.20)	28 + 16.8 = 44.8
MMVT, 24 cells, 2.00 µs /cell	69.7	48
MMVT, 63 cells, 0.75 µs /cell	3798	47
MMVT, 63 cells, 2.25 µs /cell	855	142