[gmx-users] Normal Mode Analysis

[James Starlight]

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.
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