hi all
can anyone tell me how to get the information regarding number of solvent
molecules around the active site of an enzyme and for that matter no. of any
solvent molecules for example urea also.
and one more thing i run urea(8M) simulations and it was added in a slab kind of
pattern which was maintained upto minimization but after production run urea
molecules attained kind of butterfly like spread. actually it shrunk from
sideways and then onwards it was aintained as such.
so basic question is why am i getting such behaviour and can i get any link for
any referance done for any unfolding studies using amber.
and lastly what is the criteria of setting gamma_ln in the input file during run
as stands for the collision frequency.
thanx in advance
monica
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Received on Sat Aug 21 2010 - 07:30:03 PDT
