[gmx-users] dioxothiomolybdenum

[Erik Lindahl]

Hi,

You need a topology entry to describe:

1. What atoms are present in the compound
2. What is the type of each atom (different for each forcefield)
3. How are the atoms connected

In some cases you might also need to define dihedrals or impropers if 
they are special.

Have a look in the *.rtp files to see how it's done. There is also a 
program "x2top" that can guess most of the connectivity and atoms, but 
you will at least have to assign the atom types yourself.

Cheers,

Erik