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[DOI] [Google Scholar] Foretz M

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Size:100 µg - Cat. No. IK0300-0100

Simulation parameters All the systems underwent several rounds of steepest descent energy minimization (maximum 10,000 cycles) and thermal equilibration by simulated annealing in the NPT to reach the target temperature of 300 K, targeted by the canonical velocity rescaling algorithm (71), using a coupling constant τ T = 1.0 ps