AMBER Archive (2008)

Subject: Re: AMBER: QM/MM: input conversion error

From: David A. Case (case_at_scripps.edu)
Date: Fri Jan 25 2008 - 16:59:35 CST

On Fri, Jan 25, 2008, Pankaj R. Daga wrote:
>
> Thanks for the suggestions. I have modified my input file, as per your
> suggestion. However, the error message is still persisting. There is no
> difference in the output file.
>
> Could anyone, please, suggest me the way out?

Sure: the usual debugging. Start with the simplest possible input, just
a few atoms in the qm region, just so it works. Then slowly change to what
you really want, and find the step that fails.

This won't always work, but it's pretty simple and straightforward to try.

...dac

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