[AMBER] Qm minimization,

From: Sina <bikaran111.yahoo.com>
Date: Fri, 24 May 2019 10:22:47 +0000 (UTC)

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
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