Re: [AMBER] minimum restraint_wt.

From: David A Case <>
Date: Tue, 23 Aug 2016 07:49:54 -0400

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.


AMBER mailing list
Received on Tue Aug 23 2016 - 05:00:03 PDT
Custom Search