[gmx-users] Steepest Descents in vacuo

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


More information about the gromacs.org_gmx-users mailing list