[gmx-users] Re: Steepest Descents in vacuo

Justin Lemkul jalemkul at vt.edu
Fri Jun 14 17:58:28 CEST 2013

On 6/14/13 7:22 AM, maggin wrote:
> Hi, Justin,
> If I use Pymol to set up a mutation of 1dx0.pdb, If it best do Steepest
> Descents in vacuo first ?

I have no idea.  There are many ways you can probably dream up to proceed with 
any system.  For normal proteins in water, I never waste time with an in vacuo 
minimization, unless, like I said before, I know some element of the structure 
is really bad.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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