How long does ATB server take to process the molecule submitted and give back the parameters ?

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Farrah Wahidah Ridzwan

Hello Gauri Thapa

Based on my experience, it can range from 30 mins to 24 hours.

As the site highlighted, it all depends on the current traffic and number of submissions it received.

Jamoliddin Razzokov

Gauri Thapa ATB generates a topology file for the submitted molecule. The level of accuracy of the force field parameters depends on the size of the molecule. Note that, it might generate parameters but it has to be verified first beforehand using it for specific systems. For example, there are a lot of various force field parameters that can be found for glucose in ATB but the reliable one is this (follow the link: https://atb.uq.edu.au/molecule.py?molid=461) because the solvation free energy is close to the experimental values. ATB can't generate proper force field parameters for ionic liquids (based on my previous experience).