On Sat, Oct 09, 2010, Rahul Banerjee wrote:
>
> I want to simulate a small peptide system that has a phosphorylated
> aspartate residue in it. How can I make tleap/xleap recognize the
> system?
You will need to prepare a residue library for this. Take a look at the
contributed parameters at
http://ambermd.org, where other phosphorylated amino
acids are provide. Read the papers referenced there to see if you could do
something similar. You might also check out R.E.D. and related projects at
http://q4md-forcefieldtools.org/.
....dac
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Received on Mon Oct 11 2010 - 05:30:03 PDT
