https://www.selleckchem.com/pr....oducts/3-deazaneplan
0 fs and a large, multiple time step integration with time steps of 3.5 fs (for fast motions) and 7.0 fs (for slower motions). We also confirm that the multiple time step integration scheme used in this study provides more accurate energy conservations than the RESPA/C1 and is comparable to the RESPA/C2 in NAMD. In summary, the current integration scheme combining the optimized HMR with accurate temperature/pressure evaluations can provide stable and reliable MD trajectories with a larger time step, which are computati
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