[gmx-users] Steepest Descents in vacuo

[Justin Lemkul]

On 6/14/13 3:33 AM, maggin wrote:
> Before do Steepest with water,   we first do Steepest Descents in vacuo, if
> such way will better to only do  Steepest with water ?
>

Steepest descents is a fairly robust method, and as such, I rarely (if ever) do 
in vacuo minimization before minimizing my whole system.  On occasion, I have 
done it if some component has known bad geometry to start with.

-Justin

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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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