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

田会全 tianhuiquan0415 at 126.com
Sun Nov 8 04:32:38 CET 2015

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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