On Thu, Aug 13, 2009, ondrej.prenosil.marge.uochb.cas.cz wrote:
>
> we try to optimize in nab, but we do not know how to tell the program to
> write the trajectory or at least the optimized structure.
You can't write a trajectory file during minimization. But you could minimize
for n steps, write out the structure, then repeat.
To save the structure, use setmol_from_xyz() followed by putpdb(); or
you can use the putxv() routine. See Section 10.2 of the Users' Manual for a
simple example.
...dac
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Received on Wed Aug 19 2009 - 22:23:06 PDT
