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VMD was developed by the Theoretical and Computational Biophysics Group in the Beckman Institute for Advanced Science and Technology at the University of Illinois at Urbana-Champaign.
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c-s, which yields ≈0.2 ÷- 0.4 å.
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c-s, which yields ≈0.2 ÷- 0.4 å.
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49
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We used Car, Parrinello AIMD in the annealing mode where initial and final temperatures are 300 K and ≈50 ÷ 80 K, respectively. At each extension the annealing run was at least 2 ps long until the final structure is approximately converged within the holonomic constraint
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We used Car - Parrinello AIMD in the annealing mode where initial and final temperatures are 300 K and ≈50 ÷ 80 K, respectively. At each extension the annealing run was at least 2 ps long until the final structure is approximately converged within the holonomic constraint.
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