[gmx-users] How to build a correct structure file beyond 99999 atoms using pdb or gro extend format ?

Mark Abraham mark.j.abraham at gmail.com
Sun Nov 8 10:14:51 CET 2015


What errors?


On Sun, 8 Nov 2015 04:33 田会全 <tianhuiquan0415 at 126.com> wrote:

> Dear all,
> I worte itp file and n2t file of myself, and went some runs, gromacs done
> well when I built a pdb or gro extend format structure file contained less
> than 99999 atoms, but gromacs will given errors when numbers of atoms are
> beyond 99999 in above structure file. I consulted pdb web, and  found that
> pdb format file reset the 100,000th atom's number to 0, then I did same way
> as pdb, but gromacs given errors again, how should I do to correct my
> structure file?
> Thanks in advance.
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