On 8/1/13 12:07 PM, Venkat Reddy wrote:
Dear Gmx-users,
In the GROMACS site, it has been mentioned that there is a bug (Instead of
numbering carbons from 2-17, the numbering starts from 1-16) in g_order
program up to, and including, v4.5.4. But when I am using v4.5.5, I am
getting the same sort of numbering. Is it normal or I should renumber from
2-17?
If you're getting a number starting with 1, it's probably wrong. You can't
calculated Scd for the first carbon in a chain because there is no n-1 carbon
from which to determine the necessary vectors. Someone (probably me) updated
the wiki when version 4.5.4 was current, so probably any 4.5.x version is really
affected, and 4.6.x may be as well, since this really is just a trivial bug that
requires simple reinterpretation.
-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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