It does indeed have a VERSION box on it. I ran ANTECHAMBER to get the
partial charges and atom types. I then loaded in the Mol2 file into leap,
added a cation (Ca++) and did solvateoct. I attached my leap.log file in
case there is something in there that I missed.
Thanks,
Daniel Smith
On Thu, Jun 19, 2008 at 1:35 AM, David A. Case <case.scripps.edu> wrote:
> 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
>
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Received on Wed Jun 25 2008 - 06:07:33 PDT
