On Fri, Aug 17, 2018, hosein geraili wrote:
> Is it possible to calculate the free energy of mutation of amino acids
> on a protein on GPU with AMBER16??
Short answer: no. Free energy methods on GPUs were only added in
Amber18.
Longer answer: it is "possible", if you write specialized scripts to
create "intermediate" prmtop files, and other scripts to process outputs
and feed them to BAR or MBAR. Maybe others on the list have pointers to
implementations of this, or to other methods. But I think most users
would be better served by upgrading to Amber18.
...dac
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Received on Fri Aug 17 2018 - 06:30:06 PDT
