[gmx-users] Constraints of distance
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.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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