From: shgnwgn_at_eden.rutgers.edu
Date: Thu Jun 09 2005 - 13:31:53 CDT
i have a structure made of 11 helixes of collagen. when i run the
minimization and equilibration of the structure in a water sphere, without
the water molecules from the protein data bank, the program runs fine.
however, when i include the water molecules, the vanderwalls energy values
are too large. it actually is so large the program can't calculate to
it's decimal.
i made the structure with hyperchem 6, if it makes a difference.
i would appreciate any advice, since my research focuses on the effects of
the structural water from the protein data bank.
ken
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