On Tue, Aug 09, 2016, Corum, Katharine W wrote:
>
> 3. Next I use tleap: $AMBERHOME/bin/tleap -s -f $AMBERHOME/dat/leap/cmd/leaprc.protein.ff14SB
This shows the advantage of telling the list exactly what you did: the above
command is no longer sufficient, since it loads *only* protein libraries.
You also need a command like "source leaprc.water.tip3p" (choose you desired
water model).
> Unknown residue: HOH number: 46 type: Terminal/beginning
This is a result of not loading any water libraries.
....regards...dac
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Received on Tue Aug 09 2016 - 13:00:02 PDT
