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---------------- top of file: nbc.inM --------------------
NEWT 2.0 (NEWT/BFGS tolf (a4,f5.2))
0.3 0.3 0.3 0.8 ( 1..3:delta, 4:eta(1=friction zero))
0.3 0.3 0.3 0.8 ( 1..3=0 constraint)
------------------- bottom of file ------------------------
Interpretive comments on this file are as follows.
- line 1:
- format(a4,f5.2)
MINMOD Modus of the calculation
NEWT Performs geometry optimization with damped
Newton scheme according to

where
and
are the coordinate and force at time step
.
When the force has changed its
direction from the last to the present timestep (or is
within the tolerance TOLF),
will be set to
.
BFGS Performs geometry optimization with the variable metric
method of BFGS. This option works well when a
quadratic approximation is a good approximation
to the specific potential surface
TOLF Force tolerance, determines when geometry optimization stops
- line 2:
- free format
DELTA(1-3) x,y,z-delta parameters for damped Newton scheme.
Determines speed of motion. Good values must be found
for each individual system. They depend on the atomic
mass, the vibrational frequencies and the starting
point. DELTA(i) = 0 constrains the corresponding i-th
coordiante (both in NEWT and BFGS)
ETA damping (friction) parameter for damped Newton
scheme. ETA=1 means no friction, ETA=0 means no speed
from previous time steps
- >>> line 2:
- must be repeated for every atom
end:mini
begin:averx
Next: AVERX (average of operator
Up: Input
Previous: Input for Molecular dynamics:
2000-04-11