Thanks a lot.
Regards,
Pierre
On 09/11/15 11:54, CHEN Pan wrote:
To set up an infinite cellulose chain, you need:
1): Set up" periodic_molecules = yes" in your mdp file.
2): Built the connection, such as bonds, angles, dihedrals and 1-4 pairs
between the last residue and the first residue in
Dear GMX users,
I am currently simulating a system involving an infinite slab of
cellulose. To model it properly, I need each cellulose chain to be a
periodic molecule. I assume the keyword "periodic-molecule" is there to
provide such a feature. However, it is not clear from the manual how
To set up an infinite cellulose chain, you need:
1): Set up" periodic_molecules = yes" in your mdp file.
2): Built the connection, such as bonds, angles, dihedrals and 1-4 pairs
between the last residue and the first residue in your topology file.
Infinite chain usually means the end of molecules
