[gmx-users] THE max number of atoms in gromacs?

Jerry Binder jerry.multiscale at gmail.com
Thu Nov 23 22:01:46 CET 2017

Hello gmx-users:

I build a large system with more than 10,000 atoms, however I cannot
write info to pdb file correctly. The pdb file format in gromacs
specify 5 positions for atom-id, and it will cause problem if not.
Since I have to use rtp file and "pdb2gmx" command to generate
conf.gro and topol.top file, a pdb file with >100000 atoms is needed.

How can I do with it?

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