On Sat, Jan 08, 2011, Sangita Kachhap wrote:
>
> I edited the PDB file remove TER card. When load it to tleap
> with frcmod file and lib file tleap again adding TER card to thses position
Something bad is happening....maybe your library doesn't have "head" and
"tail" atoms identified. If they are missing, you need to add them -- compare
your modified library to the original ASP one. Or, look at the phosphoserine,
etc. residues in the contributed parameters database to see how they look
different from yours.
...dac
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Received on Sat Jan 08 2011 - 08:00:04 PST
