[gmx-users] units of force constants in posre.itp file

[David Mobley]

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 <mbx0009 at yahoo.com> 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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