[gmx-users] sn-2 splitting

Justin Lemkul jalemkul at vt.edu
Wed Nov 9 13:50:35 CET 2016

On 11/8/16 2:48 PM, m g wrote:
> Dear Justin Lemkul,In "kalp in dppc" tutorial, why can not see the splitting of the order parameter at the secondcarbon of sn-2 chain?Many thanks

The second carbon is present in the output; the terminal carbons (ester C and 
terminal methyl) cannot be computed because i-1 and i+1 vectors cannot be 
calculated.  Note that the output of gmx order starts with carbon 1 but this is 
actually carbon 2 in the chain (small output quirk).



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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