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On 28/10/2011 2:30 AM, James Starlight wrote:
<blockquote
cite="mid:CAALQopwUKWABUOhe9tvELq4p7Ow37vzD-_jWkkty3WmMUaCzkg@mail.gmail.com"
type="cite">That's energy ouptut from minimization with that
parametries ( there is also 1 step of steep minimization before
that )<br>
<br>
integrator = l-bfgs<br>
emtol = 0.001 <br>
emstep = 0.001 ; Energy step size<br>
nsteps = 5000000000 ; Maximum number of
(minimization) steps to perform<br>
<br>
<br>
; Parameters describing how to find the neighbors of each atom and
how to calculate the interactions<br>
nstlist = 1 ; Frequency to update the neighbor list
and long range forces<br>
ns_type = grid ; Method to determine neighbor list
(simple, grid)<br>
rlist = 1.2 ; Cut-off for making neighbor list
(short range forces)<br>
coulombtype = Shift <br>
rcoulomb = 1.0<br>
rcoulomb_switch = 0.7<br>
vdwtype = Shift<br>
rvdw = 1.0<br>
rvdw_switch = 0.7<br>
<br>
<br>
Output:<br>
<br>
Low-Memory BFGS Minimizer converged to Fmax < 0.001 in 3646
steps<br>
Potential Energy = 2.28946300988746e+03<br>
Maximum force = 8.47298141911052e-04 on atom 100<br>
Norm of force = 3.90346504086500e-04<br>
<br>
I'm not sure about the succses of that minimization due to the big
Epot. <br>
<br>
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<br>
</blockquote>
<br>
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.<br>
<br>
Mark<br>
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