On Mon, Sep 18, 2017, Sanaa ALAbbad wrote:
> 2) changing the water residue name from HOH to WAT, HETATOM to ATOM, TER
> each molecule (this will require a lot of work)
You should not need to do any of the above steps: tleap should be just fine
with the original file: it knows that HOH and WAT are the same, doesn't care
about HETATM vs ATOM, and does not require TER cards between waters.
....dac
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Received on Tue Sep 19 2017 - 03:00:02 PDT
