On Tue, Mar 16, 2010, case wrote:
> > x = loadpdb 143D.pdb
> Loading PDB file: ./143D.pdb
> total atoms in file: 4290
> > saveAmberParm x prmtop prmcrd
> Checking Unit.
> WARNING: The unperturbed charge of the unit: -126.000000 is not zero.
Just an additional note: the pdb file has 6 models in it, each with charge of
-21. My calculation loaded all 6 models, but this is not what you should do.
Manaully edit the file to choose the model you want, and load that into
LEaP.
...dac
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Received on Tue Mar 16 2010 - 10:30:02 PDT
