AMBER Archive (2008)

Subject: Re: AMBER: [Fwd: failure to load box parameters]

From: David A. Case (case_at_scripps.edu)
Date: Thu Jun 19 2008 - 00:35:53 CDT

On Wed, Jun 18, 2008, Daniel Smith wrote:

> > getting new box info from bottom of inpcrd
> > | New format inpcrd file being parsed.
> > | Version = 1.000 Date = 06/18/08 Time = 19:12:10
> > AMOEBA_get_ucell_info: UNIT_CELL_PARAMETERS missing

What is in the top few lines of your inpcrd file? If it starts with a line
that has "VERSION" in it, then that is only for amoeba, and the question would
be "how did you create the prmtop and inpcrd files"?

If the input coordinate file doesn't start with version, you should look
at a simple test case (like amber9/test/dhfr/Run.dhfr) and try to figure out
how/why your files are different from the ones in the test directories.
(I'm assuming here that the test cases pass).

....dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo_at_scripps.edu