Dear ambertools users,Hello, I want to perform accurate Quantum energy minimization, and I have 2 question regarding it:1) How could I perform the pure Quantum minimization in amber with controlling the convergence of energy SCF?2) How could I freeze some atoms during this minimization so I make sure that they would be fixed.Is the "restraintmask" is the best way?Thanks in advance,Sina
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Received on Fri May 24 2019 - 03:30:03 PDT
