On 7/31/13 11:59 AM, chinnu657 wrote:
renumber.gro <http://gromacs.5086.x6.nabble.com/file/n5010247/renumber.gro>
topol_1AKI.itp
<http://gromacs.5086.x6.nabble.com/file/n5010247/topol_1AKI.itp>
topol_2CDS.itp
<http://gromacs.5086.x6.nabble.com/file/n5010247/topol_2CDS.itp>
I get the feeling you're not going to be able to see the files that I have
uploaded here. If you prefer, I can send it to your personal email :)
Thank you for your help and the time your putting.. I have attached allt eh
files you asked for.
You've chopped off part of your protein:
257ARG NH2 3896 8.875 0.492 -2.033 0.0000 0.0000 0.0000
257ARG HH21 3897 8.820 0.535 -1.961 0.0000 0.0000 0.0000
257ARG HH22 3898 8.854 0.511 -2.129 0.0000 0.0000 0.0000
257ARG C 3899 8.936 0.127 -1.437 0.0000 0.0000 0.0000
257ARG O 3900 8.881 0.230 -1.398 0.0000 0.0000 0.0000
8.63000 4.23400 4.31000
There are 129 residues and 1960 atoms in both proteins, thus you should have
3920 atoms total. You have lost the last Leu residue from the second protein,
which accounts for your missing atoms.
-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
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