Hello,
I am performing REMD (max. temperature about 550K) of a glyco-peptide
and I want to use some restraints to prevent anomeric inversion. I
have about 20ns of data per replica and I have not seen this happen
but I just want to be sure it does not happen over a longer timescale.
The problem is I am not sure exactly how to proceed in making the
constraint files, i.e what dihedrals to constrain to effect this. The
sugar in questio is galactose so I use 0LA and 0LB in GLYCAM.
Any ideas welcome.
Thanks.
Lekpa
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Received on Thu Sep 09 2010 - 08:30:05 PDT
