himanshu khandelia wrote:
According to the documentation and the mailing lists, it seems that
protein residue numbering is not retained in gromacs, is that correct
?
No way to go around this ? There are, of course, obvious advantages of
retaining residue numbers from pdb files.
No, there's no work-around. You could try renumbering by hand in the
.top and final .gro structures, but I don't know if this works. In
simple cases there's only a numerical offset for you to remember. If
you're having to refer to literature references to residue 432 or such,
then make yourself a lookup table and keep it handy.
Mark
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