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

David Mobley dmobley at gmail.com
Wed Jan 31 00:40:09 CET 2007


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


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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