[gmx-users] Constraints of distance

[Justin Lemkul]

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

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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