[gmx-users] Steepest Descents in vacuo
jalemkul at vt.edu
Fri Jun 14 11:30:40 CEST 2013
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 A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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