[gmx-users] convergence problem
jalemkul at vt.edu
Wed Nov 28 13:35:01 CET 2012
On 11/28/12 4:20 AM, Shine A wrote:
> I am studying the dynamics of membrane proteins using KALP-15 in DPPC.
> Output of energy minimization step is like this.
> Reached the maximum number of steps before reaching Fmax < 100
> writing lowest energy coordinates.
> Steepest Descents did not converge to Fmax < 100 in 20001 steps.
> Potential Energy = -2.3055431e+05
> Maximum force = 4.9160068e+02 on atom 3105
> Norm of force = 8.8015385e+00
> Is it wrong to do equilibration step further? and how to converge energy
I've never reached an Fmax < 100 for a membrane protein system. Likely your
result is stable enough to proceed.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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