On Fri, Jun 10, 2011, Bongkeun Kim wrote:
>
> I loaded ff96. This is my input script for tleap.
> ----------------------------------------------
> source /share/home/01493/bkim/packages/amber11/dat/leap/cmd/oldff/leaprc.ff96
> hs = sequence {GLY GLU TRP THR TYR ASP ASP ALA THR LYS THR PHE THR VAL
> THR GLU}
Note that the leaprc.ff96 file has an addPdbResMap section, which
automatically converts the N-terminal GLY to NGLY, same for the C-terminus.
This may all be moot, since (as I recall) you have solved your problem. But
I'm not sure the problem was caused by what you think it was.
...dac
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Received on Sat Jun 11 2011 - 08:30:03 PDT
