On Fri, Sep 17, 2010, Anthony Costa wrote:
>
> My use for leap is very easy. I have a pdb composed only of water
> (3-site) and I want to create a coordinate and topology file in AMBER
> format with SPC parameterization for this configuration. Is this
> simple?
It's a little tricky, since Amber has the SPC/E water model "built-in", but
not SPC itself. You would have to create an SPC parameter file (just by
analogy to the one for SPC/E), then load that plus you PDB file into LEaP, and
issue a "saveamberparm" command.
....dac
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Received on Sat Sep 18 2010 - 06:00:05 PDT
