On Fri, May 24, 2019, Sina wrote:
>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)
I will assume you are asking about the sqm program. See Section 9.3 of
the Amber 2019 Reference Manual for parameters. "scfconv" is probably
what you are looking for.
>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?
There is no way to do this directly from sqm. However, you can access
sqm via sander, and use the ibelly and bellymask options in sander.
...good luck...dac
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Received on Fri May 24 2019 - 05:00:02 PDT
