On Wed, Jun 25, 2008, Daniel Smith wrote:
> To be completely honest, I did not know about AMOEBA before receiving
> this error message, so I could not have run something that specific.
> Would it be reasonable to delete out the AMOEBA parts from the inpcrd file?
No. I don't see any easy way to hand-edit the inpcrd file you have,
especially since I have not figured out how you actually created it. I know
you posted the leap.log file, and I assume you have re-run that to double
check that the inpcrd file was created by LEaP. Just to be sure, please
do a "head -20" on the inpcrd file and post the results. My only remaining
guess right now is that you are confusing the prmtop file with the
inpcrd file -- LEaP would create a prmtop file with a VERSION line, but not
an inpcrd file like that. So, you should also post the actual command line
you used for sander: we could see if the flags might be messed up somehow.
...dac
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Received on Sun Jun 29 2008 - 06:07:13 PDT
