On 11/28/12 4:20 AM, Shine A wrote:
Sir,
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
here?
I've never reached an Fmax < 100 for a membrane protein system. Likely your
result is stable enough to proceed.
-Justin
--
========================================
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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