Hi, there:
I found that in gromacs version 4.5.1, the residue ids are not ordered
consecutively as before in the .gro file. For example, if I have two
chains in the protein, then the residue ids will be ordered with
respect to each individual chain, rather than reordered to be a
complete system. I also attached one segment in the gro file for
illustration.
Is this supposed to be a new feature? It's actually quite inconvenient
when trying to make selection in VMD.
Thanks,
Bin
==========================
816VAL HG1313296 3.455 7.611 11.465 0.7230 -0.9675 -4.0812
816VAL CG213297 3.630 7.461 11.621 -0.5958 0.7701 0.1938
816VAL HG2113298 3.680 7.555 11.591 0.2600 0.8421 1.7585
816VAL HG2213299 3.571 7.503 11.705 2.5960 0.5799 2.7250
816VAL HG2313300 3.714 7.394 11.646 -0.5850 1.1199 1.1233
816VAL C13301 3.390 7.261 11.629 -0.6898 0.0472 -0.1581
816VAL OT113302 3.270 7.268 11.592 -0.7354 -0.1123 -0.0378
816VAL OT213303 3.418 7.233 11.749 0.0205 0.1649 -0.2904
8ALA N13304 4.101 8.322 6.962 0.4051 -0.3543 -0.0582
8ALA H113305 4.012 8.374 6.969 1.1832 1.0474 -0.2561
8ALA H213306 4.179 8.374 7.007 -0.8226 0.0271 1.7227
8ALA H313307 4.089 8.236 7.020 -2.0801 -1.0654 -1.4588
8ALA CA13308 4.132 8.290 6.820 0.4700 0.4977 -0.2390
8ALA HA13309 4.051 8.228 6.785 -1.3315 1.9366 1.1423
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