How can set parameter for Au+ ion with protein in AMBER16?

27 December 2016 1 9K Report

I want to use AMBER to calculate Au+ ion interaction with Protein. I have tried to use AMBER force field, but no Au+ parameter in amber force field was found. How can I set parameter for Au + ion with protein this type of force field? There any force field available that could help to carried out this simulation?

Evgeni B. Starikov

Dear Aashish,

why won't you use the CHARMM force field??? It does contain generalized parameters for virtually all the basic periodic table elements. To avoid purely technical work, just go to this portal, subscribe to it and follow the instructions of how to formulate the problem for an MD simulation of your need, then start simulating it for some time, get the restart files and restart the full-fledged simulation on your stationary computers...

Respectfully yours,

Evgeni

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