On Tue, Oct 11, 2005, Yam wrote:
>
> Thanks a lot for the help. I have checked with both
> prmtop and crd files, looks fine for me... but, to be
> sure, I have re-run tleap to generate both files
> (using the same protocol). Now, I have another problem
> with minimization with sander:
>
> getting new box info from bottom of inpcrd
> peek_ewald_inpcrd: SHOULD NOT BE HERE
>
We need more details. What value of ntx are you using? What kind of
periodicity did you set up (rectangular or truncated octahedron)? If you
set ntx=5 (or 7) but don't have any velocities in the inpcrd file, the program
will probably be confused. But basically, you are not providing enough
information for anyone to provide much real help.
Try to see how your input files differ from those in the test cases (e.g.
in amber8/test/dhfr or amber8/test/4096wat). Maybe that will help you figure
out what is going wrong with your inputs.
....regards...dac
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Received on Tue Oct 11 2005 - 15:53:01 PDT
