[gmx-users] Constraints of distance

Justin Lemkul jalemkul at vt.edu
Tue Jun 11 19:10:57 CEST 2013

On 6/11/13 10:46 AM, Steven Neumann wrote:
> I was not sure about the fucntion type (1 or 2). Once in manual it is
> stated that function 1 is only for exclusions and another time it can be
> used to miimc bonds. Both functions are working though.  Thanks anyway.

More precisely, constraints of type 1 generate exclusions between bonded atoms 
within nrexcl (defined in the topology), whereas type 2 do not.  Whether or not 
you need the constraints to do this depends on the nature of the force field.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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