On 10/10/13 9:39 AM, Steven Neumann wrote:
And also ... my tube has 1200 atoms and I wish to apply [ exclusions ] - is
there any gmx tool to exclude interactions within the given molecule so 1
with all 1200, 2 with all 1200...etc... 1200 with all 1200?
No, but it's a simple script to write since you just iterate through a counter.
Alternatively, just use a [nonbond_params] directive to set the interactions
of the atoms to zero (unless they have charges, in which case you do need
[exclusions]).
-Justin
--
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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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