On Sat, Sep 18, 2010, Anthony Costa wrote:
>
> SPC/E is perfectly fine actually. I'm actually just looking for the
> set of commands in leap, because everything I've found requires a box
> to already exist with some solute, etc. I realize this is probably
> very simple but I have little experience with Amber and I haven't
> found a direct approach. Once I understand how to actually get it to
> function I can do anything I need to do by modifying parameter files.
It's not clear what is in your pdb file; you can use the "setBox" command in
LEaP to add box info if it is not there. Try out loadPdb and see what you
get.
....dac
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Received on Sun Sep 19 2010 - 11:30:03 PDT
