On 28/10/2011 2:30 AM, James Starlight wrote:
That's energy ouptut from minimization with that parametries ( there
is also 1 step of steep minimization before that )
integrator = l-bfgs
emtol = 0.001
emstep = 0.001 ; Energy step size
nsteps = 5000000000 ; Maximum number of (minimization)
steps to perform
; Parameters describing how to find the neighbors of each atom and how
to calculate the interactions
nstlist = 1 ; Frequency to update the neighbor list and
long range forces
ns_type = grid ; Method to determine neighbor list
(simple, grid)
rlist = 1.2 ; Cut-off for making neighbor list (short
range forces)
coulombtype = Shift
rcoulomb = 1.0
rcoulomb_switch = 0.7
vdwtype = Shift
rvdw = 1.0
rvdw_switch = 0.7
Output:
Low-Memory BFGS Minimizer converged to Fmax < 0.001 in 3646 steps
Potential Energy = 2.28946300988746e+03
Maximum force = 8.47298141911052e-04 on atom 100
Norm of force = 3.90346504086500e-04
I'm not sure about the succses of that minimization due to the big Epot.
You look like you are shuffling deck chairs on the Titanic. I
suggested you actually go and visualize your input and output
trajectories. Sadly that doesn't seem to have happened.
Mark
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