On Mon, Jan 14, 2013, ?????? wrote:
>
> source leaprc.gaff
> source leaprc.ff99SB
> loadamberparams toluene.frcmod
> lip=loadpdb lipase.pdb
> TOL=loadpdb toluenebox.pdb
> solvatebox lip TOL 2.0
> saveamberparm lip lip.prmtop lip.inpcrd
> quit
> the output message was attached please check.
Nothing was attached(?), but the "2.0" parameter in the solvatebox command
looks wrong...you usually want about a 10-15 Ang solvent box around a solute.
...dac
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Received on Mon Jan 14 2013 - 05:30:02 PST
