On 2/9/15 11:00 AM, Agnivo Gosai wrote:
Hi Antara
Did you check the plot of the potential energy against the simulation time
? You can visualize the convergence of your energy minimisation from the
above plot.
Energy minimization, by definition, converges to some value (but there is no
On 2/9/15 7:41 AM, Antara mazumdar wrote:
i got the following result after EM of this system of mine.
writing lowest energy coordinates.
Steepest Descents converged to Fmax 1000 in 15280 steps
Potential Energy = -5.0853170e+06
Maximum force = 9.9438867e+02 on atom 179440
Norm of force
i got the following result after EM of this system of mine.
writing lowest energy coordinates.
Steepest Descents converged to Fmax 1000 in 15280 steps
Potential Energy = -5.0853170e+06
Maximum force = 9.9438867e+02 on atom 179440
Norm of force = 7.8095098e+00
Should i go ahead with
