[gmx-users] protein-ligand complex tutorial

[ahmet yıldırım]

Dear Justin,

You prepared a useful tutorial. if you used PO4 ligand (which has 2
molecule) instead of 1JZ4 ligand from 3HTB.pdb, Then, in the .itp and .gro
files of ligand because of 2 molecule, what change?
Can you give some hint?
Thanks

3HTB.pdb
....

TER 1365 ASN A 163
HETATM 1366 P PO4 A 165 15.430 -26.507 12.040 0.70 13.01 P
HETATM 1367 O1 PO4 A 165 16.899 -26.359 11.761 0.70 8.42 O
HETATM 1368 O2 PO4 A 165 14.565 -25.571 11.281 0.70 12.47 O
HETATM 1369 O3 PO4 A 165 15.071 -28.010 11.811 0.70 11.58 O
HETATM 1370 O4 PO4 A 165 15.042 -26.318 13.543 0.70 11.36 O
HETATM 1371 P PO4 A 166 21.741 0.620 -18.648 0.50 20.49 P
HETATM 1372 O1 PO4 A 166 23.073 -0.065 -18.917 0.50 18.04 O
HETATM 1373 O2 PO4 A 166 21.958 2.010 -19.153 0.50 19.25 O
HETATM 1374 O3 PO4 A 166 20.616 -0.014 -19.484 0.50 14.22 O
HETATM 1375 O4 PO4 A 166 21.425 0.662 -17.127 0.50 15.77 O
HETATM 1376 C4 JZ4 A 167 24.294 -24.124 -0.071 1.00 16.39 C
..



-- 
Ahmet YILDIRIM
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110418/079893ae/attachment.html>