Michael,
Yes, the units are kJ/mol/nm^2. I think the default values in
posre.itp are designed for something like equilibrating your water
with the protein held rigid or something, so they are pretty big.
(This is not insanely large, though -- keep in mind it's only 10
kJ/mol*A^2).
David
On 1/30/07, Michael Brunsteiner <[EMAIL PROTECTED]> wrote:
didn't find anything in the manual or online docu.
Is it kJ/mol/nm^2 ???
if yes, the default values (1000.0) given in the posre.itp
produced by pdb2gmx are a bit on the large side, or are
they not ??
cheers
mic
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