meld.system.gameld
GaMELD Implementation Module.
GaMELD combines Gaussian Accelerated Molecular Dynamics (GaMD) and MELD using a new threshold calculation.
References
Caparotta, A. Perez, When MELD meets GaMD: Accelerating Biomolecular Landscape Exploration.
Functions
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Change energy thresholds after cMD and GaMELD Equilibration |
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Compute standard deviation of the potential energies. |
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Compute new thresholds. |