On Mon, Sep 20, 2010, Arvind wrote:
> The restart file generated using ptraj does not have ***s, but
> after a point, all the coordinates come out as 0.0000000.
The zeroes are (probalby) not coordinates but velocities. A trajectory file
doesn't have any velocities, to ptraj uses zeroes as placeholders. You
could proably use that restart file (with a non-zero value for tempi).
You probably want to set iwrap=1 to avoid having the same problem recur.
[To developers: will no one rid me of this turbulent feature, that sander
and pmemd don't allow unformatted restart files? I still suspect that it
works, and just needs testing and test cases.]
...dac
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Received on Sun Sep 19 2010 - 14:30:05 PDT
