On Sun, Aug 21, 2016, Saman Yousuf ali wrote:
> I want to restraint 265 amino acids residues of my target enzyme
> using flag ntr=1 through out the MD simulation steps (minimization,
> equilibration and production). Kindly suggest me the minimum
> restraint_wt value for my system, to minimize the perturbation from the
> real system.
There is no general answer to this question: try different weights and see
how far the protein moves.
To "minimize the perturbation from the real system", set the restraint_wt
to zero.
....dac
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Received on Tue Aug 23 2016 - 05:00:03 PDT
