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

Mark Abraham Mark.Abraham at anu.edu.au
Wed Jan 31 00:43:22 CET 2007

Michael Brunsteiner wrote:
> didn't find anything in the manual or online docu.
> Is it kJ/mol/nm^2 ???

Yes - this is the unit for all other forces wrt distances.

> 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 ??

Shrug... that depends how serious you are about restraining the 
positions :-)


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