[gmx-users] Constraints of distance
s.neumann08 at gmail.com
Tue Jun 11 21:47:09 CEST 2013
Thank you Justin. So using nrexcl 0 or 1 (should be the same with
constraints) and type 1 will allow bonded atoms to interact (vdW) with each
On Tue, Jun 11, 2013 at 6:10 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 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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