Calculate Water Residence Time Md Simulation Amber

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\n\n\n\nCalculate Water Residence Time – MD Simulation Amber\n\n\n\n\n\n
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Water Residence Time Calculator

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Calculate the Water Residence Time (WRT) from molecular dynamics simulation data.

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\n \n \n Total simulation time in picoseconds.\n
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\n \n \n Number of water molecules in the unbound state.\n
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\n \n \n Number of water molecules in the bound state.\n
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\n \n \n Exchange rate between bound and unbound states.\n
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Water Residence Time (τ):
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\n Calculated Water Residence Time in picoseconds.\n
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Formula:

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τ = (N_unbound × T_total) / (N_bound × N_exchange)

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Where:

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  • τ: Water Residence Time
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  • N_unbound: Number of unbound water molecules
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  • T_total: Total simulation time
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  • N_bound: Number of bound water molecules
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  • N_exchange: Number of exchange events
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