On 2/14/14, 7:30 PM, ehs wrote:
Thanks Justin. But I found some residue int the rtp file which have more than
one residue inside them such as:
[ TYR ]
[ atoms ]
N N -0.31000 0
H H 0.31000 0
CA CH1 0.00000 1
CB CH2 0.00000 1
CG C 0.00000 1
CD1 C -0.14000 2
HD1 HC 0.14000 2
CD2 C -0.14000 3
HD2 HC 0.14000 3
CE1 C -0.14000 4
HE1 HC 0.14000 4
CE2 C -0.14000 5
HE2 HC 0.14000 5
CZ C 0.20300 6
OH OA -0.61100 6
HH H 0.40800 6
C C 0.450 7
O O -0.450 7
---------------------------------------
What is the difference with my case and these cases?
TYR is a single tyrosine residue. The right-hand column is the charge group
number. Refer to the manual for the format. All .rtp entries are single
residues, by definition.
-Justin
--
==================================================
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
http://mackerell.umaryland.edu/~jalemkul
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