On Mon, Jun 23, 2008, Daniel Smith wrote:
> 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.
Weird. As far as I can tell(?), LEaP does not contain any code that could
make a "new-style" inpcrd file (with a VERSION card at the beginning). My
only guess is to double-check that your inpcrd file was actually the one
created by LEaP. Is there any chance that you could have run amoeba_parm
at some point?
...dac
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Received on Wed Jun 25 2008 - 06:07:46 PDT
