[gmx-users] renumbering residue numbers for version 4.0.2

Nash, Anthony Anthony.Nash at warwick.ac.uk
Fri Mar 29 14:10:34 CET 2013


Apologies if this has been covered once before, I've had a hearty search and I've yet to find anything. 

I have just installed a modified verison of Gromacs 4.0.2 which calculate lateral pressure. However, when I run grommp I get:

Residue numbers in the .top are not numbered consecutively from 1 (rather, resnumber = 652 and resnr_diff = -1)

Yet, running grompp on the same files with version 4.5.1 everything is perfectly fine. I am guessing somewhere in between the two versions something was changed. 

So, does this sound about right? Does the order of residue numbers no longer mater with the latest versions of grompp? And ultimately, does anyone know how I can go through a .gro file and renumber every residue (short of writing a perl script)?

Many thanks
Anthony 



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